PubChemLite - Chembl106624 (C21H22N5O6P)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)NC(=N2)CC3=NC4=C(N3C)C=C(C=C4)C(=O)NC(CP(=O)(O)O)C(=O)O

InChI

InChI=1S/C21H22N5O6P/c1-11-4-3-5-14-19(11)25-17(22-14)9-18-23-13-7-6-12(8-16(13)26(18)2)20(27)24-15(21(28)29)10-33(30,31)32/h3-8,15H,9-10H2,1-2H3,(H,22,25)(H,24,27)(H,28,29)(H2,30,31,32)

InChIKey

RNVXFIHVBGUSFZ-UHFFFAOYSA-N

Compound name

2-[[3-methyl-2-[(4-methyl-1H-benzimidazol-2-yl)methyl]benzimidazole-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]+	472.13805	208.1
[M+Na]+	494.11999	213.7
[M-H]-	470.12349	207.8
[M+NH4]+	489.16459	213.3
[M+K]+	510.09393	210.4
[M+H-H2O]+	454.12803	198.0
[M+HCOO]-	516.12897	224.8
[M+CH3COO]-	530.14462	231.1
[M+Na-2H]-	492.10544	205.7
[M]+	471.13022	211.4
[M]-	471.13132	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.13805

208.1

[M+Na]+

494.11999

213.7

[M-H]-

470.12349

207.8

[M+NH4]+

489.16459

213.3

[M+K]+

510.09393

210.4

[M+H-H2O]+

454.12803

198.0

[M+HCOO]-

516.12897

224.8

[M+CH3COO]-

530.14462

231.1

[M+Na-2H]-

492.10544

205.7

[M]+

471.13022

211.4

[M]-

471.13132

211.4

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

Chembl106624

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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