CID 473102

Chembl143577

Structural Information

Molecular Formula
C38H60O8
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)CCC(=O)O)C)COC(=O)CCC(=O)O
InChI
InChI=1S/C38H60O8/c1-23(2)24-14-19-38(22-45-31(43)12-10-29(39)40)21-20-36(6)25(33(24)38)8-9-27-35(5)17-16-28(46-32(44)13-11-30(41)42)34(3,4)26(35)15-18-37(27,36)7/h23-28,33H,8-22H2,1-7H3,(H,39,40)(H,41,42)/t24-,25+,26-,27+,28-,33+,35-,36+,37+,38+/m0/s1
InChIKey
QDNNVIUNJLEYQU-ONLIAXPOSA-N
Compound name
4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxypropanoyloxy)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

644.42883 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.43611 252.3
[M+Na]+ 667.41805 250.8
[M-H]- 643.42155 250.1
[M+NH4]+ 662.46265 265.8
[M+K]+ 683.39199 248.1
[M+H-H2O]+ 627.42609 248.0
[M+HCOO]- 689.42703 244.6
[M+CH3COO]- 703.44268 268.2
[M+Na-2H]- 665.40350 245.0
[M]+ 644.42828 250.1
[M]- 644.42938 250.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.