CID 495137

Nsc644501

Structural Information

Molecular Formula
C33H50O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2CCC3(C(C2)CCC4C3CCC5(C4CCC5C(C)CCC(=O)OC)C)C
InChI
InChI=1S/C33H50O5S/c1-22-6-10-26(11-7-22)39(35,36)38-21-24-16-18-32(3)25(20-24)9-12-27-29-14-13-28(23(2)8-15-31(34)37-5)33(29,4)19-17-30(27)32/h6-7,10-11,23-25,27-30H,8-9,12-21H2,1-5H3
InChIKey
WVWCINKGDMHKRG-UHFFFAOYSA-N
Compound name
methyl 4-[10,13-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.3379 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.34518 236.7
[M+Na]+ 581.32712 236.2
[M-H]- 557.33062 240.8
[M+NH4]+ 576.37172 249.2
[M+K]+ 597.30106 232.2
[M+H-H2O]+ 541.33516 229.6
[M+HCOO]- 603.33610 235.2
[M+CH3COO]- 617.35175 252.1
[M+Na-2H]- 579.31257 232.2
[M]+ 558.33735 236.4
[M]- 558.33845 236.4
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

No patent data available for this compound.