CID 482560

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

Structural Information

Molecular Formula
C37H59NO5
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)O
InChI
InChI=1S/C37H59NO5/c1-22(2)23-12-17-37(31(42)43)19-18-35(8)24(30(23)37)10-11-26-34(7)15-14-27(33(5,6)25(34)13-16-36(26,35)9)38-28(39)20-32(3,4)21-29(40)41/h23-27,30H,1,10-21H2,2-9H3,(H,38,39)(H,40,41)(H,42,43)/t23-,24+,25-,26+,27-,30+,34-,35+,36+,37-/m0/s1
InChIKey
FKVCTWDZXXRACA-AGOCENNXSA-N
Compound name
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(4-carboxy-3,3-dimethylbutanoyl)amino]-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]chrysene-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

597.43933 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.44661 241.6
[M+Na]+ 620.42855 241.0
[M-H]- 596.43205 239.7
[M+NH4]+ 615.47315 257.2
[M+K]+ 636.40249 236.5
[M+H-H2O]+ 580.43659 237.8
[M+HCOO]- 642.43753 234.3
[M+CH3COO]- 656.45318 264.7
[M+Na-2H]- 618.41400 236.9
[M]+ 597.43878 234.5
[M]- 597.43988 234.5
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.