CID 52931418

23-demethyl-4alpha-methyl-5alpha-gorgostan-3beta-ol

Structural Information

Molecular Formula
C30H52O
SMILES
C[C@H]1[C@@H]2CC[C@H]3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CC[C@@H]1O)C)C)[C@H](C)[C@H]5C[C@@H]5[C@H](C)C(C)C
InChI
InChI=1S/C30H52O/c1-17(2)18(3)22-16-23(22)19(4)24-10-11-26-21-8-9-25-20(5)28(31)13-15-30(25,7)27(21)12-14-29(24,26)6/h17-28,31H,8-16H2,1-7H3/t18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28+,29-,30+/m1/s1
InChIKey
VIFDEEMUSKCPJQ-WIQPDEQSSA-N
Compound name
(3S,4S,5S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.40182 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.40910 207.4
[M+Na]+ 451.39104 209.2
[M-H]- 427.39454 211.9
[M+NH4]+ 446.43564 220.3
[M+K]+ 467.36498 203.8
[M+H-H2O]+ 411.39908 202.2
[M+HCOO]- 473.40002 207.7
[M+CH3COO]- 487.41567 237.2
[M+Na-2H]- 449.37649 198.0
[M]+ 428.40127 201.8
[M]- 428.40237 201.8
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.