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3-O-(2'E,4'E-Decadienoyl)ingenol
SpectraBase Compound ID GF7x4ogyYvw
InChI InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(32)36-27-18(2)16-29-19(3)14-22-24(28(22,4)5)21(26(29)34)15-20(17-31)25(33)30(27,29)35/h10-13,15-16,19,21-22,24-25,27,31,33,35H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21+,22-,24+,25-,27+,29+,30+/m1/s1
InChIKey XMXZQPNIMGCMHC-RIEFUZAHSA-N
Mol Weight 498.7 g/mol
Molecular Formula C30H42O6
Exact Mass 498.298139 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 71hBHHjdIRM
Name 3-O-(2'E,4'E-Decadienoyl)ingenol
Appearance Colorless oil
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C30H42O6
InChI InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(32)36-27-18(2)16-29-19(3)14-22-24(28(22,4)5)21(26(29)34)15-20(17-31)25(33)30(27,29)35/h10-13,15-16,19,21-22,24-25,27,31,33,35H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21+,22-,24+,25-,27+,29+,30+/m1/s1
InChIKey XMXZQPNIMGCMHC-RIEFUZAHSA-N
Instrument Name Hitachi M-80B
Ionization Type EI
Literature Reference DOI 10.1021/np0200921
Molecular Weight 498.660 g/mol
Optical Rotation [a]D23 = +89.09 (c = 0.10, MeOH)
Reported Formula C30H42O6
SMILES OCC1=C[C@@]2(C([C@@]3([C@]([C@@]1(O)[H])([C@](C(=C3)C)(OC(\C=C\C=C\CCCCC)=O)[H])O)[C@@](C[C@@]1([C@]2(C1(C)C)[H])[H])(C)[H])=O)[H]
SPLASH splash10-0udi-0903000000-17f8214c22bfb7b59599
Source of Spectrum G4-65-1250-4
Wiley ID 1883857