CID 52931317

24-vinyloxy-cholest-5,23z-dien-3beta-ol

Structural Information

Molecular Formula
C29H46O2
SMILES
C[C@H](C/C=C(/C(C)C)\OC=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/C29H46O2/c1-7-31-27(19(2)3)13-8-20(4)24-11-12-25-23-10-9-21-18-22(30)14-16-28(21,5)26(23)15-17-29(24,25)6/h7,9,13,19-20,22-26,30H,1,8,10-12,14-18H2,2-6H3/b27-13-/t20-,22+,23+,24-,25+,26+,28+,29-/m1/s1
InChIKey
PNAJLVVZORLZKN-JDOUOGMTSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-17-[(Z,2R)-5-ethenoxy-6-methylhept-4-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

3
Patents

426.3498 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.35708 214.3
[M+Na]+ 449.33902 214.5
[M-H]- 425.34252 215.2
[M+NH4]+ 444.38362 231.7
[M+K]+ 465.31296 207.8
[M+H-H2O]+ 409.34706 207.8
[M+HCOO]- 471.34800 217.3
[M+CH3COO]- 485.36365 232.1
[M+Na-2H]- 447.32447 206.5
[M]+ 426.34925 207.1
[M]- 426.35035 207.1
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

patents stripe