CID 5283667

24-methylene-cholestan-3beta-ol

Structural Information

Molecular Formula
C28H48O
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-26,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1
InChIKey
NYWZDGGKTLARLX-PGAJIAHISA-N
Compound name
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-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

400.3705 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.37778 209.3
[M+Na]+ 423.35972 208.8
[M-H]- 399.36322 209.9
[M+NH4]+ 418.40432 227.8
[M+K]+ 439.33366 202.2
[M+H-H2O]+ 383.36776 203.0
[M+HCOO]- 445.36870 210.8
[M+CH3COO]- 459.38435 228.9
[M+Na-2H]- 421.34517 200.6
[M]+ 400.36995 199.6
[M]- 400.37105 199.6
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

No patent data available for this compound.