CID 500970

Chembl108265

Structural Information

Molecular Formula
C21H22N5O6P
SMILES
CC1=CC2=C(C=C1)N=C(N2)CC3=NC4=C(N3C)C=C(C=C4)C(=O)NC(CP(=O)(O)O)C(=O)O
InChI
InChI=1S/C21H22N5O6P/c1-11-3-5-13-15(7-11)23-18(22-13)9-19-24-14-6-4-12(8-17(14)26(19)2)20(27)25-16(21(28)29)10-33(30,31)32/h3-8,16H,9-10H2,1-2H3,(H,22,23)(H,25,27)(H,28,29)(H2,30,31,32)
InChIKey
WOXDRIMKYIYZMA-UHFFFAOYSA-N
Compound name
2-[[3-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

471.13077 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.13805 208.1
[M+Na]+ 494.11999 213.7
[M-H]- 470.12349 207.8
[M+NH4]+ 489.16459 213.3
[M+K]+ 510.09393 210.4
[M+H-H2O]+ 454.12803 198.0
[M+HCOO]- 516.12897 224.8
[M+CH3COO]- 530.14462 231.1
[M+Na-2H]- 492.10544 205.7
[M]+ 471.13022 211.4
[M]- 471.13132 211.4
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.