CID 122179218

Chembl3581945

Structural Information

Molecular Formula
C30H46O2
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3C[C@H]([C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C=CC(=O)C5(C)C)C)C)O)C
InChI
InChI=1S/C30H46O2/c1-18(2)19-9-12-27(5)15-16-29(7)20(24(19)27)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h11,13,19-22,24-25,31H,1,9-10,12,14-17H2,2-8H3/t19-,20+,21+,22-,24+,25+,27+,28-,29+,30+/m0/s1
InChIKey
OVNLBUJGQPXGOJ-UNFHKAPWSA-N
Compound name
(1R,3aR,5aR,5bR,7aR,11aS,11bR,12R,13aR,13bR)-12-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.3498 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.35708 208.3
[M+Na]+ 461.33902 214.5
[M-H]- 437.34252 211.2
[M+NH4]+ 456.38362 232.5
[M+K]+ 477.31296 206.4
[M+H-H2O]+ 421.34706 200.6
[M+HCOO]- 483.34800 209.4
[M+CH3COO]- 497.36365 214.5
[M+Na-2H]- 459.32447 204.8
[M]+ 438.34925 201.5
[M]- 438.35035 201.5
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.