CID 136117105

Chembl1231520

Structural Information

Molecular Formula
C20H19N5O8S
SMILES
C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)S(=O)(=O)NC2=CC3=C(C=C2)N=C(NC3=O)N
InChI
InChI=1S/C20H19N5O8S/c21-20-23-14-6-3-11(9-13(14)18(29)24-20)25-34(32,33)12-4-1-10(2-5-12)17(28)22-15(19(30)31)7-8-16(26)27/h1-6,9,15,25H,7-8H2,(H,22,28)(H,26,27)(H,30,31)(H3,21,23,24,29)/t15-/m0/s1
InChIKey
ILTMHHAQXFNQFZ-HNNXBMFYSA-N
Compound name
(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)sulfamoyl]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

489.09543 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.10271 200.9
[M+Na]+ 512.08465 206.3
[M+NH4]+ 507.12925 200.5
[M+K]+ 528.05859 205.5
[M-H]- 488.08815 198.9
[M+Na-2H]- 510.07010 202.7
[M]+ 489.09488 200.5
[M]- 489.09598 200.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.