CID 381310

Nsc667748

Structural Information

Molecular Formula
C29H25N3O7S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(C2=NC3=CC=CC=C3N=C2OS(=O)(=O)C4=CC=C(C=C4)C)S(=O)(=O)C5=CC=C(C=C5)C
InChI
InChI=1S/C29H25N3O7S3/c1-20-8-14-23(15-9-20)40(33,34)32(41(35,36)24-16-10-21(2)11-17-24)28-29(31-27-7-5-4-6-26(27)30-28)39-42(37,38)25-18-12-22(3)13-19-25/h4-19H,1-3H3
InChIKey
FYNQLTHCAGGXNQ-UHFFFAOYSA-N
Compound name
[3-[bis-(4-methylphenyl)sulfonylamino]quinoxalin-2-yl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

623.08545 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.09273 244.0
[M+Na]+ 646.07467 249.9
[M-H]- 622.07817 253.1
[M+NH4]+ 641.11927 243.3
[M+K]+ 662.04861 243.2
[M+H-H2O]+ 606.08271 233.2
[M+HCOO]- 668.08365 246.6
[M+CH3COO]- 682.09930 257.2
[M+Na-2H]- 644.06012 253.2
[M]+ 623.08490 249.6
[M]- 623.08600 249.6
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.