PubChemLite - Chembl323214 (C20H19FN5O6P)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)C(=O)NC(CP(=O)(O)O)C(=O)O)N=C1C(C3=NC4=CC=CC=C4N3)F

InChI

InChI=1S/C20H19FN5O6P/c1-26-15-8-10(19(27)25-14(20(28)29)9-33(30,31)32)6-7-13(15)24-18(26)16(21)17-22-11-4-2-3-5-12(11)23-17/h2-8,14,16H,9H2,1H3,(H,22,23)(H,25,27)(H,28,29)(H2,30,31,32)

InChIKey

CBYKXMCQCUOUOF-UHFFFAOYSA-N

Compound name

2-[[2-[1H-benzimidazol-2-yl(fluoro)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	476.11298	203.6
[M+Na]+	498.09492	208.6
[M-H]-	474.09842	202.0
[M+NH4]+	493.13952	208.3
[M+K]+	514.06886	205.7
[M+H-H2O]+	458.10296	192.8
[M+HCOO]-	520.10390	218.8
[M+CH3COO]-	534.11955	230.3
[M+Na-2H]-	496.08037	201.1
[M]+	475.10515	204.8
[M]-	475.10625	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.11298

203.6

[M+Na]+

498.09492

208.6

[M-H]-

474.09842

202.0

[M+NH4]+

493.13952

208.3

[M+K]+

514.06886

205.7

[M+H-H2O]+

458.10296

192.8

[M+HCOO]-

520.10390

218.8

[M+CH3COO]-

534.11955

230.3

[M+Na-2H]-

496.08037

201.1

[M]+

475.10515

204.8

[M]-

475.10625

204.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl323214

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe