CID 122179223

Chembl3581951

Structural Information

Molecular Formula
C30H48O3
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3C[C@H]([C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)O)CO
InChI
InChI=1S/C30H48O3/c1-18(2)19-8-13-30(17-31)15-14-28(6)20(24(19)30)16-21(32)25-27(5)11-10-23(33)26(3,4)22(27)9-12-29(25,28)7/h19-22,24-25,31-32H,1,8-17H2,2-7H3/t19-,20+,21+,22-,24+,25+,27-,28+,29+,30+/m0/s1
InChIKey
VZHVGVFBXPWUHU-LEUTYMTJSA-N
Compound name
(1R,3aS,5aR,5bR,7aR,11aS,11bR,12R,13aR,13bR)-12-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.36035 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.367626 214.0
[M+Na]+ 479.349568 218.8
[M-H]- 455.353074 214.9
[M+NH4]+ 474.394173 236.6
[M+K]+ 495.323508 210.9
[M+H-H2O]+ 439.357610 207.3
[M+HCOO]- 501.358551 212.2
[M+CH3COO]- 515.374201 218.8
[M+Na-2H]- 477.335016 209.9
[M]+ 456.35980142 205.8
[M]- 456.36089858 205.8
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.