CID 135425273

Pci-27483

Structural Information

Molecular Formula
C26H24N6O9S
SMILES
C1=CC2=C(C=C1C(=N)N)NC(=N2)C3=CC(=CC(=C3O)C4=C(C=CC(=C4)S(=O)(=O)N)O)CC(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C26H24N6O9S/c27-24(28)12-1-3-17-18(8-12)32-25(31-17)16-6-11(7-21(34)30-19(26(38)39)10-22(35)36)5-15(23(16)37)14-9-13(42(29,40)41)2-4-20(14)33/h1-6,8-9,19,33,37H,7,10H2,(H3,27,28)(H,30,34)(H,31,32)(H,35,36)(H,38,39)(H2,29,40,41)/t19-/m0/s1
InChIKey
WDJHHCAKBRKCLW-IBGZPJMESA-N
Compound name
(2S)-2-[[2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)phenyl]acetyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

285
Patents

596.13257 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.13985 225.1
[M+Na]+ 619.12179 231.8
[M+NH4]+ 614.16639 229.7
[M+K]+ 635.09573 227.8
[M-H]- 595.12529 223.4
[M+Na-2H]- 617.10724 242.6
[M]+ 596.13202 227.7
[M]- 596.13312 227.7
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

patents stripe