CID 145954081

Chembl4167514

Structural Information

Molecular Formula
C30H48O4
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)CO)O)C)C(=O)O
InChI
InChI=1S/C30H48O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)/t19-,20+,21+,22+,23+,24+,26-,27+,28+,29+,30-/m0/s1
InChIKey
HXWLKAXCQLXHML-JWWFTRONSA-N
Compound name
(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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

1
References

0
Patents

472.35526 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.36254 219.3
[M+Na]+ 495.34448 222.4
[M-H]- 471.34798 218.4
[M+NH4]+ 490.38908 240.1
[M+K]+ 511.31842 215.2
[M+H-H2O]+ 455.35252 213.4
[M+HCOO]- 517.35346 215.1
[M+CH3COO]- 531.36911 235.9
[M+Na-2H]- 493.32993 214.8
[M]+ 472.35471 210.2
[M]- 472.35581 210.2
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.