Debug Info

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B0Am7FdRhOC
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B0Am7FdRhOC
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3-O-Acetylbetulinat
SpectraBase Compound ID DtJqJzpdHjW
InChI InChI=1S/C33H52O4/c1-20(2)22-12-17-33(28(35)36-9)19-18-31(7)23(27(22)33)10-11-25-30(6)15-14-26(37-21(3)34)29(4,5)24(30)13-16-32(25,31)8/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26-,27+,30-,31+,32+,33-/m0/s1
InChIKey FBSVHROTXUJUHS-ODLWIBRJSA-N
Mol Weight 512.8 g/mol
Molecular Formula C33H52O4
Exact Mass 512.38656 g/mol
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Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID B0Am7FdRhOC
Name Methyl acetylbetulinate
CAS Registry Number 4356-30-3
Copyright Database Compilation Copyright © 2023-2025 John Wiley and Sons, Inc. Copyright © 2023-2025 John Wiley and Sons, Inc., Portions Copyright Wiley-VCH GmbH, Adams Library under license from Diablo Analytical. All Rights Reserved.
Exact Mass 512.386560150 u
Formula C33H52O4
GC Column HP-5ms (30 m × 0.25 mm ID x 0.25 μm film thickness)
InChI InChI=1S/C33H52O4/c1-20(2)22-12-17-33(28(35)36-9)19-18-31(7)23(27(22)33)10-11-25-30(6)15-14-26(37-21(3)34)29(4,5)24(30)13-16-32(25,31)8/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26-,27+,30-,31+,32+,33-/m0/s1
InChIKey FBSVHROTXUJUHS-ODLWIBRJSA-N
Molecular Weight 512.775 g/mol
Nominal Mass 512 u
Number of Peaks 389
SMILES [C@]1(OC(=O)C)(C([C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](CC4)(CC[C@]5(C(C)=C)[H])C(OC)=O)[H])(CC3)[H])C)(CC2)C)[H])(CC1)C)[H])(C)C)[H]
SPLASH splash10-052u-3930000000-68fde603ee74ae2d83ba
Source Tentative; B. pendula twigs SFE extract; ZB-5MS column
Source of Spectrum Biologically and Environmentally Important Organic Compounds: GCMS Library
Synonyms Methyl 3.beta.-acetoxylup-20(29)-en-28-oate
Wiley ID VI001770
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