CID 500974

Chembl107294

Structural Information

Molecular Formula
C21H22N5O7P
SMILES
CN1C2=C(C=CC(=C2)C(=O)NC(CP(=O)(O)O)C(=O)O)N=C1CC3=NC4=C(N3)C=CC=C4OC
InChI
InChI=1S/C21H22N5O7P/c1-26-15-8-11(20(27)24-14(21(28)29)10-34(30,31)32)6-7-12(15)23-18(26)9-17-22-13-4-3-5-16(33-2)19(13)25-17/h3-8,14H,9-10H2,1-2H3,(H,22,25)(H,24,27)(H,28,29)(H2,30,31,32)
InChIKey
KZHDFEYBWTZJGE-UHFFFAOYSA-N
Compound name
2-[[2-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

487.12567 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.13295 209.1
[M+Na]+ 510.11489 214.2
[M-H]- 486.11839 208.8
[M+NH4]+ 505.15949 213.4
[M+K]+ 526.08883 211.9
[M+H-H2O]+ 470.12293 198.9
[M+HCOO]- 532.12387 225.9
[M+CH3COO]- 546.13952 233.4
[M+Na-2H]- 508.10034 207.3
[M]+ 487.12512 213.7
[M]- 487.12622 213.7
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.