CID 122179221

Chembl3581949

Structural Information

Molecular Formula
C30H52O3
SMILES
C[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5[C@@H](C[C@]4([C@@]3(CC2)C)C)O)(C)C)O)C)C(C)(C)O
InChI
InChI=1S/C30H52O3/c1-25(2)22(32)12-14-28(6)21-10-9-19-23-18(26(3,4)33)11-13-27(23,5)15-16-29(19,7)30(21,8)17-20(31)24(25)28/h18-24,31-33H,9-17H2,1-8H3/t18-,19-,20-,21-,22+,23-,24+,27-,28-,29-,30-/m1/s1
InChIKey
UJAKOCAWBFPVIT-YOFQKRQNSA-N
Compound name
(1R,3aR,5aR,5bR,7R,7aR,9S,11aR,11bR,13aR,13bS)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-7,9-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

460.39163 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.39891 218.0
[M+Na]+ 483.38085 222.6
[M-H]- 459.38435 217.7
[M+NH4]+ 478.42545 240.2
[M+K]+ 499.35479 215.4
[M+H-H2O]+ 443.38889 212.3
[M+HCOO]- 505.38983 213.9
[M+CH3COO]- 519.40548 234.9
[M+Na-2H]- 481.36630 216.3
[M]+ 460.39108 210.1
[M]- 460.39218 210.1
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.