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]+ 439.39345 218.2
[M+Na]+ 461.37539 218.2
[M-H]- 437.37889 219.0
[M+NH4]+ 456.41999 235.5
[M+K]+ 477.34933 211.1
[M+H-H2O]+ 421.38343 212.5
[M+HCOO]- 483.38437 218.8
[M+CH3COO]- 497.40002 235.6
[M+Na-2H]- 459.36084 210.7
[M]+ 438.38562 209.9
[M]- 438.38672 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.