CID 482564

3.beta.-(3',3'-dimethylsuccinyl)-amido-3-deoxy-betulinic acid

Structural Information

Molecular Formula
C36H57NO5
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)C(=O)O)C)C(=O)O
InChI
InChI=1S/C36H57NO5/c1-21(2)22-12-17-36(30(41)42)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(37-27(38)20-31(3,4)29(39)40)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,37,38)(H,39,40)(H,41,42)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1
InChIKey
ZSZKUIVMBXMPKQ-WRFMNRASSA-N
Compound name
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(3-carboxy-3-methylbutanoyl)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

583.42365 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.43093 237.8
[M+Na]+ 606.41287 237.7
[M-H]- 582.41637 236.2
[M+NH4]+ 601.45747 254.0
[M+K]+ 622.38681 233.3
[M+H-H2O]+ 566.42091 234.2
[M+HCOO]- 628.42185 231.0
[M+CH3COO]- 642.43750 262.0
[M+Na-2H]- 604.39832 233.6
[M]+ 583.42310 230.5
[M]- 583.42420 230.5
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.