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]+ 457.36763 214.0
[M+Na]+ 479.34957 218.8
[M-H]- 455.35307 214.9
[M+NH4]+ 474.39417 236.6
[M+K]+ 495.32351 210.9
[M+H-H2O]+ 439.35761 207.3
[M+HCOO]- 501.35855 212.2
[M+CH3COO]- 515.37420 218.8
[M+Na-2H]- 477.33502 209.9
[M]+ 456.35980 205.8
[M]- 456.36090 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.