CID 500997

Chembl106858

Structural Information

Molecular Formula
C21H22N5O6P
SMILES
CN1C2=CC=CC=C2N=C1CC3=NC4=C(N3C)C=C(C=C4)C(=O)NC(CP(=O)(O)O)C(=O)O
InChI
InChI=1S/C21H22N5O6P/c1-25-16-6-4-3-5-13(16)22-18(25)10-19-23-14-8-7-12(9-17(14)26(19)2)20(27)24-15(21(28)29)11-33(30,31)32/h3-9,15H,10-11H2,1-2H3,(H,24,27)(H,28,29)(H2,30,31,32)
InChIKey
XUHPZELRFORWOX-UHFFFAOYSA-N
Compound name
2-[[3-methyl-2-[(1-methylbenzimidazol-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

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.13805 207.9
[M+Na]+ 494.11999 214.0
[M-H]- 470.12349 208.9
[M+NH4]+ 489.16459 213.7
[M+K]+ 510.09393 211.2
[M+H-H2O]+ 454.12803 197.5
[M+HCOO]- 516.12897 226.1
[M+CH3COO]- 530.14462 232.9
[M+Na-2H]- 492.10544 205.8
[M]+ 471.13022 212.9
[M]- 471.13132 212.9
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.