CID 142536604

Schembl22187488

Structural Information

Molecular Formula
C27H24N2O7S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC(=C2)NC(=O)NC3=CC(=CC=C3)OS(=O)(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C27H24N2O7S2/c1-19-9-13-25(14-10-19)37(31,32)35-23-7-3-5-21(17-23)28-27(30)29-22-6-4-8-24(18-22)36-38(33,34)26-15-11-20(2)12-16-26/h3-18H,1-2H3,(H2,28,29,30)
InChIKey
VWLHFWQFHPTOKY-UHFFFAOYSA-N
Compound name
[3-[[3-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

75
Patents

552.1025 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.10978 228.3
[M+Na]+ 575.09172 232.6
[M-H]- 551.09522 239.3
[M+NH4]+ 570.13632 231.3
[M+K]+ 591.06566 227.1
[M+H-H2O]+ 535.09976 217.1
[M+HCOO]- 597.10070 240.1
[M+CH3COO]- 611.11635 246.6
[M+Na-2H]- 573.07717 233.4
[M]+ 552.10195 233.3
[M]- 552.10305 233.3
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.