CID 11212165

24-methylene-cholest-5-en-3beta,19-diol

Structural Information

Molecular Formula
C28H46O2
SMILES
C[C@H](CCC(=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)CO)C
InChI
InChI=1S/C28H46O2/c1-18(2)19(3)6-7-20(4)24-10-11-25-23-9-8-21-16-22(30)12-15-28(21,17-29)26(23)13-14-27(24,25)5/h8,18,20,22-26,29-30H,3,6-7,9-17H2,1-2,4-5H3/t20-,22+,23+,24-,25+,26+,27-,28-/m1/s1
InChIKey
WOOKNJANWWBKHW-TURLQYGPSA-N
Compound name
(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-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

2
References

2
Patents

414.3498 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.35708 211.3
[M+Na]+ 437.33902 211.3
[M-H]- 413.34252 211.0
[M+NH4]+ 432.38362 228.7
[M+K]+ 453.31296 204.6
[M+H-H2O]+ 397.34706 205.4
[M+HCOO]- 459.34800 213.0
[M+CH3COO]- 473.36365 228.3
[M+Na-2H]- 435.32447 203.7
[M]+ 414.34925 203.0
[M]- 414.35035 203.0
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

patents stripe