CID 467402

Chembl2234822

Structural Information

Molecular Formula
C35H56O6
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/C35H56O6/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/h21-26,29H,8-20H2,1-7H3,(H,36,37)(H,39,40)/t22-,23+,24-,25+,26-,29+,32-,33+,34+,35-/m0/s1
InChIKey
OHRNBBURUKFASD-RTKWQOCYSA-N
Compound name
(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(4-carboxybutanoyloxy)-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]chrysene-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

572.4077 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.41498 239.4
[M+Na]+ 595.39692 239.7
[M-H]- 571.40042 238.1
[M+NH4]+ 590.44152 256.2
[M+K]+ 611.37086 235.2
[M+H-H2O]+ 555.40496 234.2
[M+HCOO]- 617.40590 233.2
[M+CH3COO]- 631.42155 256.3
[M+Na-2H]- 593.38237 232.5
[M]+ 572.40715 234.5
[M]- 572.40825 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.