CID 461262

Chembl273768

Structural Information

Molecular Formula
C37H60O6
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/C37H60O6/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/h22-27,30H,10-21H2,1-9H3,(H,38,39)(H,41,42)/t23-,24+,25-,26+,27-,30+,34-,35+,36+,37-/m0/s1
InChIKey
UJGHNBDMUOLZJF-AGOCENNXSA-N
Compound name
(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(4-carboxy-3,3-dimethylbutanoyl)oxy-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

2
References

0
Patents

600.43896 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.44624 244.7
[M+Na]+ 623.42818 244.4
[M-H]- 599.43168 243.0
[M+NH4]+ 618.47278 260.5
[M+K]+ 639.40212 240.8
[M+H-H2O]+ 583.43622 240.7
[M+HCOO]- 645.43716 236.4
[M+CH3COO]- 659.45281 262.1
[M+Na-2H]- 621.41363 239.3
[M]+ 600.43841 240.2
[M]- 600.43951 240.2
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.