CID 24779661

24-methylene-cholesterol sulfate

Structural Information

Molecular Formula
C28H46O4S
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)OS(=O)(=O)O)C)C
InChI
InChI=1S/C28H46O4S/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(32-33(29,30)31)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26H,3,7-8,10-17H2,1-2,4-6H3,(H,29,30,31)/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
InChIKey
AMOPPXJCFANYMU-PXBBAZSNSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-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-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

478.31168 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.31896 216.8
[M+Na]+ 501.30090 217.0
[M-H]- 477.30440 217.1
[M+NH4]+ 496.34550 232.5
[M+K]+ 517.27484 212.7
[M+H-H2O]+ 461.30894 212.7
[M+HCOO]- 523.30988 214.3
[M+CH3COO]- 537.32553 237.3
[M+Na-2H]- 499.28635 212.6
[M]+ 478.31113 215.0
[M]- 478.31223 215.0
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