CID 498962

Nsc643716

Structural Information

Molecular Formula
C32H48O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2CCC3(C(C2)CCC4C3CCC5(C4CCC5C(C)CCC(=O)O)C)C
InChI
InChI=1S/C32H48O5S/c1-21-5-9-25(10-6-21)38(35,36)37-20-23-15-17-31(3)24(19-23)8-11-26-28-13-12-27(22(2)7-14-30(33)34)32(28,4)18-16-29(26)31/h5-6,9-10,22-24,26-29H,7-8,11-20H2,1-4H3,(H,33,34)
InChIKey
RMRBCXOSTWQMMF-UHFFFAOYSA-N
Compound name
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]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.32227 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.32955 232.0
[M+Na]+ 567.31149 231.5
[M-H]- 543.31499 234.9
[M+NH4]+ 562.35609 244.4
[M+K]+ 583.28543 226.9
[M+H-H2O]+ 527.31953 225.5
[M+HCOO]- 589.32047 229.3
[M+CH3COO]- 603.33612 247.9
[M+Na-2H]- 565.29694 227.9
[M]+ 544.32172 229.9
[M]- 544.32282 229.9
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.