CID 482561

3.beta.(3',3'-dimethyl)-glutarylamido-3-deoxy-betulinic acid 28-o-methyl ester

Structural Information

Molecular Formula
C38H61NO5
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)NC(=O)CC(C)(C)CC(=O)O)C)C(=O)OC
InChI
InChI=1S/C38H61NO5/c1-23(2)24-13-18-38(32(43)44-10)20-19-36(8)25(31(24)38)11-12-27-35(7)16-15-28(34(5,6)26(35)14-17-37(27,36)9)39-29(40)21-33(3,4)22-30(41)42/h24-28,31H,1,11-22H2,2-10H3,(H,39,40)(H,41,42)/t24-,25+,26-,27+,28-,31+,35-,36+,37+,38-/m0/s1
InChIKey
WVLZIRPGVXSWAC-DNXLLGHDSA-N
Compound name
5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-methoxycarbonyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

611.45496 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.46224 244.6
[M+Na]+ 634.44418 243.9
[M-H]- 610.44768 243.8
[M+NH4]+ 629.48878 260.3
[M+K]+ 650.41812 239.8
[M+H-H2O]+ 594.45222 240.1
[M+HCOO]- 656.45316 238.5
[M+CH3COO]- 670.46881 268.5
[M+Na-2H]- 632.42963 239.7
[M]+ 611.45441 239.2
[M]- 611.45551 239.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.