CID 500996

Chembl106473

Structural Information

Molecular Formula
C21H22N5O6P
SMILES
CC(C1=NC2=CC=CC=C2N1)C3=NC4=CC=CC(=C4N3C)C(=O)NC(CP(=O)(O)O)C(=O)O
InChI
InChI=1S/C21H22N5O6P/c1-11(18-22-13-7-3-4-8-14(13)23-18)19-24-15-9-5-6-12(17(15)26(19)2)20(27)25-16(21(28)29)10-33(30,31)32/h3-9,11,16H,10H2,1-2H3,(H,22,23)(H,25,27)(H,28,29)(H2,30,31,32)
InChIKey
FESQCMADYYULGP-UHFFFAOYSA-N
Compound name
2-[[2-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-4-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 206.2
[M+Na]+ 494.11999 210.6
[M-H]- 470.12349 205.7
[M+NH4]+ 489.16459 211.1
[M+K]+ 510.09393 208.1
[M+H-H2O]+ 454.12803 196.2
[M+HCOO]- 516.12897 222.1
[M+CH3COO]- 530.14462 230.6
[M+Na-2H]- 492.10544 203.7
[M]+ 471.13022 208.6
[M]- 471.13132 208.6
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.