CID 461258

Chembl273330

Structural Information

Molecular Formula
C37H58O6
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)CC(C)(C)CC(=O)O)C)C(=O)O
InChI
InChI=1S/C37H58O6/c1-22(2)23-12-17-37(31(41)42)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)43-29(40)21-32(3,4)20-28(38)39/h23-27,30H,1,10-21H2,2-9H3,(H,38,39)(H,41,42)/t23-,24+,25-,26+,27-,30+,34-,35+,36+,37-/m0/s1
InChIKey
FXTCAQPTKOAIQP-AGOCENNXSA-N
Compound name
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(4-carboxy-3,3-dimethylbutanoyl)oxy-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

10
References

0
Patents

598.42334 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.43062 243.2
[M+Na]+ 621.41256 243.2
[M-H]- 597.41606 241.5
[M+NH4]+ 616.45716 259.0
[M+K]+ 637.38650 239.0
[M+H-H2O]+ 581.42060 239.3
[M+HCOO]- 643.42154 235.1
[M+CH3COO]- 657.43719 261.6
[M+Na-2H]- 619.39801 238.0
[M]+ 598.42279 238.1
[M]- 598.42389 238.1
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.