For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.
21H-Biline, L-alanine
SpectraBase Compound ID FRLgZgmgf7e
InChI InChI=1S/C37H49N5O5/c1-13-24-22(6)33(44)41-30(24)16-28-20(4)18(2)26(39-28)15-27-19(3)21(5)29(40-27)17-31-25(37(11,12)35(46)42-31)14-32(43)38-23(7)34(45)47-36(8,9)10/h15-17,23,25,39H,13-14H2,1-12H3,(H,38,43)(H,41,44)(H,42,46)/b27-15-,30-16-,31-17-/t23-,25+/m0/s1
InChIKey MVYRLRLEOMFGRW-IPZIJCQBSA-N
Mol Weight 643.8 g/mol
Molecular Formula C37H49N5O5
Exact Mass 643.37337 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID DWL0qtn6II6
Name 21H-Biline, L-alanine
CAS Registry Number 100992-22-1
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C37H49N5O5
InChI InChI=1S/C37H49N5O5/c1-13-24-22(6)33(44)41-30(24)16-28-20(4)18(2)26(39-28)15-27-19(3)21(5)29(40-27)17-31-25(37(11,12)35(46)42-31)14-32(43)38-23(7)34(45)47-36(8,9)10/h15-17,23,25,39H,13-14H2,1-12H3,(H,38,43)(H,41,44)(H,42,46)/b27-15-,30-16-,31-17-/t23-,25+/m0/s1
InChIKey MVYRLRLEOMFGRW-IPZIJCQBSA-N
Molecular Weight 643.829 g/mol
SMILES N1C(C([C@](CC(N[C@](C(OC(C)(C)C)=O)(C)[H])=O)(\C1=C/C1=N\C(=C/c2[nH]c(c(c2C)C)\C=C/2NC(C(=C2CC)C)=O)C(=C1C)C)[H])(C)C)=O
SPLASH splash10-0aor-9100000000-1e2508f03597e0bf7b32
Source of Spectrum AH-116-1073-2
Synonyms L-Alanine, N-[(17-ethyl-1,2,3,19,23,24-hexahydro-2,2,7,8,12,13,18-heptamethyl-1,19-dioxo-21H-bilin-3-yl)acetyl]-, 1,1-dimethylethyl ester, (3S)- (3S)-(4Z,9Z,15Z)-17-ethyl-1,19-dioxo-2,2,7,8,12,13,18-heptamethyl-1,2,3,19,23,24-hexahydro-21H-bilin-3-(S)-alanine-t-butylester-acetamide
Wiley ID 1412792