PubChemLite - Chembl106290 (C20H19FN5O6P)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)C(=O)NC(CP(=O)(O)O)C(=O)O)N=C1CC3=NC4=C(N3)C=C(C=C4)F

InChI

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

InChIKey

MONOMEPHEGXJGU-UHFFFAOYSA-N

Compound name

2-[[2-[(6-fluoro-1H-benzimidazol-2-yl)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	205.5
[M+Na]+	498.09492	211.7
[M-H]-	474.09842	204.1
[M+NH4]+	493.13952	210.5
[M+K]+	514.06886	208.1
[M+H-H2O]+	458.10296	194.7
[M+HCOO]-	520.10390	221.6
[M+CH3COO]-	534.11955	230.8
[M+Na-2H]-	496.08037	203.2
[M]+	475.10515	207.6
[M]-	475.10625	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.11298

205.5

[M+Na]+

498.09492

211.7

[M-H]-

474.09842

204.1

[M+NH4]+

493.13952

210.5

[M+K]+

514.06886

208.1

[M+H-H2O]+

458.10296

194.7

[M+HCOO]-

520.10390

221.6

[M+CH3COO]-

534.11955

230.8

[M+Na-2H]-

496.08037

203.2

[M]+

475.10515

207.6

[M]-

475.10625

207.6

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

Chembl106290

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe