CID 500999

Chembl104854

Structural Information

Molecular Formula
C15H19N4O7P
SMILES
CC(=O)NCC1=NC2=C(N1C)C=C(C=C2)C(=O)NC(CP(=O)(O)O)C(=O)O
InChI
InChI=1S/C15H19N4O7P/c1-8(20)16-6-13-17-10-4-3-9(5-12(10)19(13)2)14(21)18-11(15(22)23)7-27(24,25)26/h3-5,11H,6-7H2,1-2H3,(H,16,20)(H,18,21)(H,22,23)(H2,24,25,26)
InChIKey
LHFFAAQARRZPHB-UHFFFAOYSA-N
Compound name
2-[[2-(acetamidomethyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.09912 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.10640 186.9
[M+Na]+ 421.08834 191.0
[M-H]- 397.09184 184.6
[M+NH4]+ 416.13294 195.4
[M+K]+ 437.06228 190.5
[M+H-H2O]+ 381.09638 177.5
[M+HCOO]- 443.09732 207.6
[M+CH3COO]- 457.11297 220.7
[M+Na-2H]- 419.07379 185.6
[M]+ 398.09857 189.5
[M]- 398.09967 189.5
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

No patent data available for this compound.