CID 52931411

25-methyl-24-isopropenyl-22e-dehydrocholesterol

Structural Information

Molecular Formula
C31H50O
SMILES
C[C@H](/C=C/C(C(=C)C)C(C)(C)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/C31H50O/c1-20(2)25(29(4,5)6)12-9-21(3)26-13-14-27-24-11-10-22-19-23(32)15-17-30(22,7)28(24)16-18-31(26,27)8/h9-10,12,21,23-28,32H,1,11,13-19H2,2-8H3/b12-9+/t21-,23+,24+,25?,26-,27+,28+,30+,31-/m1/s1
InChIKey
XKEISTFYSMCXHM-OFRXCCBTSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,3E)-5-tert-butyl-6-methylhepta-3,6-dien-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

438.38617 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.393446 218.2
[M+Na]+ 461.375388 218.2
[M-H]- 437.378894 219.0
[M+NH4]+ 456.419993 235.5
[M+K]+ 477.349328 211.1
[M+H-H2O]+ 421.383430 212.5
[M+HCOO]- 483.384371 218.8
[M+CH3COO]- 497.400021 235.6
[M+Na-2H]- 459.360836 210.7
[M]+ 438.38562142 209.9
[M]- 438.38671858 209.9
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.