CID 467398

Chembl1171266

Structural Information

Molecular Formula
C35H54O6
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)OC(=O)CCCC(=O)O)C)C(=O)O
InChI
InChI=1S/C35H54O6/c1-21(2)22-13-18-35(30(39)40)20-19-33(6)23(29(22)35)11-12-25-32(5)16-15-26(41-28(38)10-8-9-27(36)37)31(3,4)24(32)14-17-34(25,33)7/h22-26,29H,1,8-20H2,2-7H3,(H,36,37)(H,39,40)/t22-,23+,24-,25+,26-,29+,32-,33+,34+,35-/m0/s1
InChIKey
ZTROUPGCRHSXAO-RTKWQOCYSA-N
Compound name
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(4-carboxybutanoyloxy)-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

5
References

0
Patents

570.392 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.39928 237.9
[M+Na]+ 593.38122 238.5
[M-H]- 569.38472 236.7
[M+NH4]+ 588.42582 254.8
[M+K]+ 609.35516 233.5
[M+H-H2O]+ 553.38926 232.8
[M+HCOO]- 615.39020 232.0
[M+CH3COO]- 629.40585 255.8
[M+Na-2H]- 591.36667 231.2
[M]+ 570.39145 232.4
[M]- 570.39255 232.4
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.