CID 122179222

Chembl3581950

Structural Information

Molecular Formula
C30H50O3
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H](C[C@H](C5(C)C)O)O)C)C)CO
InChI
InChI=1S/C30H50O3/c1-18(2)19-10-13-30(17-31)15-14-27(5)20(25(19)30)8-9-22-28(27,6)12-11-21-26(3,4)23(32)16-24(33)29(21,22)7/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20+,21-,22-,23+,24+,25+,27+,28+,29-,30+/m0/s1
InChIKey
YTPQEUBFYGPAJF-KXUQHDAPSA-N
Compound name
(1R,3aS,5aR,5bR,7aS,9R,11R,11aR,11bS,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-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-9,11-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.376 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.38328 216.5
[M+Na]+ 481.36522 220.8
[M-H]- 457.36872 216.1
[M+NH4]+ 476.40982 238.6
[M+K]+ 497.33916 212.8
[M+H-H2O]+ 441.37326 210.3
[M+HCOO]- 503.37420 213.1
[M+CH3COO]- 517.38985 220.7
[M+Na-2H]- 479.35067 212.1
[M]+ 458.37545 207.5
[M]- 458.37655 207.5
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.