PubChemLite - Chembl107294 (C21H22N5O7P)

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=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

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]+	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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Chembl107294

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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