CID 390425

Nsc687779

Structural Information

Molecular Formula
C23H18N4O9S2
SMILES
CC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)NN2C=NC3=C(C2=O)C=C(C=C3)S(=O)(=O)NC4=CC=CC=C4C(=O)O
InChI
InChI=1S/C23H18N4O9S2/c1-13-6-7-14(22(29)30)10-20(13)38(35,36)26-27-12-24-18-9-8-15(11-17(18)21(27)28)37(33,34)25-19-5-3-2-4-16(19)23(31)32/h2-12,25-26H,1H3,(H,29,30)(H,31,32)
InChIKey
QMLIGHXZIDCDPB-UHFFFAOYSA-N
Compound name
3-[[6-[(2-carboxyphenyl)sulfamoyl]-4-oxoquinazolin-3-yl]sulfamoyl]-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.0515 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.05878 220.3
[M+Na]+ 581.04072 225.0
[M-H]- 557.04422 224.8
[M+NH4]+ 576.08532 219.9
[M+K]+ 597.01466 220.2
[M+H-H2O]+ 541.04876 211.1
[M+HCOO]- 603.04970 225.8
[M+CH3COO]- 617.06535 247.3
[M+Na-2H]- 579.02617 227.8
[M]+ 558.05095 224.8
[M]- 558.05205 224.8
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.