PubChemLite - Chembl419551 (C20H17ClF2N5O6P)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)C(=O)NC(CP(=O)(O)O)C(=O)O)N=C1C(C3=NC4=C(N3)C=C(C=C4)Cl)(F)F

InChI

InChI=1S/C20H17ClF2N5O6P/c1-28-15-6-9(16(29)24-14(17(30)31)8-35(32,33)34)2-4-12(15)27-19(28)20(22,23)18-25-11-5-3-10(21)7-13(11)26-18/h2-7,14H,8H2,1H3,(H,24,29)(H,25,26)(H,30,31)(H2,32,33,34)

InChIKey

MEFRLZQRBAUTEB-UHFFFAOYSA-N

Compound name

2-[[2-[(6-chloro-1H-benzimidazol-2-yl)-difluoromethyl]-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]+	528.06458	211.4
[M+Na]+	550.04652	218.6
[M-H]-	526.05002	209.3
[M+NH4]+	545.09112	215.5
[M+K]+	566.02046	214.4
[M+H-H2O]+	510.05456	201.0
[M+HCOO]-	572.05550	220.6
[M+CH3COO]-	586.07115	237.0
[M+Na-2H]-	548.03197	210.5
[M]+	527.05675	214.4
[M]-	527.05785	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.06458

211.4

[M+Na]+

550.04652

218.6

[M-H]-

526.05002

209.3

[M+NH4]+

545.09112

215.5

[M+K]+

566.02046

214.4

[M+H-H2O]+

510.05456

201.0

[M+HCOO]-

572.05550

220.6

[M+CH3COO]-

586.07115

237.0

[M+Na-2H]-

548.03197

210.5

[M]+

527.05675

214.4

[M]-

527.05785

214.4

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

Chembl419551

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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