CID 52931354

Isoxestospongesterol

Structural Information

Molecular Formula
C31H52O
SMILES
CC/C(=C\C)/C(C)(C)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C31H52O/c1-8-22(9-2)29(4,5)17-14-21(3)26-12-13-27-25-11-10-23-20-24(32)15-18-30(23,6)28(25)16-19-31(26,27)7/h8,10,21,24-28,32H,9,11-20H2,1-7H3/b22-8+/t21-,24+,25+,26-,27+,28+,30+,31-/m1/s1
InChIKey
FCNPAHAMCOHEQW-QEHLDDBUSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-6-ethyl-5,5-dimethyloct-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.40182 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.40910 220.5
[M+Na]+ 463.39104 220.5
[M-H]- 439.39454 221.2
[M+NH4]+ 458.43564 237.8
[M+K]+ 479.36498 213.3
[M+H-H2O]+ 423.39908 214.3
[M+HCOO]- 485.40002 221.9
[M+CH3COO]- 499.41567 236.1
[M+Na-2H]- 461.37649 213.9
[M]+ 440.40127 213.5
[M]- 440.40237 213.5
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.