CID 280698

Cholesteryl p-toluenesulfonate

Structural Information

Molecular Formula
C34H52O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C
InChI
InChI=1S/C34H52O3S/c1-23(2)8-7-9-25(4)30-16-17-31-29-15-12-26-22-27(37-38(35,36)28-13-10-24(3)11-14-28)18-20-33(26,5)32(29)19-21-34(30,31)6/h10-14,23,25,27,29-32H,7-9,15-22H2,1-6H3
InChIKey
RNZDACWUXZHQMI-UHFFFAOYSA-N
Compound name
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

265
Patents

540.3637 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.37098 232.1
[M+Na]+ 563.35292 239.7
[M+NH4]+ 558.39752 242.7
[M+K]+ 579.32686 228.2
[M-H]- 539.35642 235.5
[M+Na-2H]- 561.33837 235.2
[M]+ 540.36315 235.0
[M]- 540.36425 235.0
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