PubChemLite - Chembl106798 (C20H15F5N5O6P)

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=C4F)F)F)(F)F

InChI

InChI=1S/C20H15F5N5O6P/c1-30-12-4-7(16(31)26-11(17(32)33)6-37(34,35)36)2-3-10(12)27-19(30)20(24,25)18-28-14-9(22)5-8(21)13(23)15(14)29-18/h2-5,11H,6H2,1H3,(H,26,31)(H,28,29)(H,32,33)(H2,34,35,36)

InChIKey

GBOHNVFVUQRQNR-UHFFFAOYSA-N

Compound name

2-[[2-[difluoro-(4,6,7-trifluoro-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]+	548.07528	217.6
[M+Na]+	570.05722	225.6
[M-H]-	546.06072	212.2
[M+NH4]+	565.10182	220.1
[M+K]+	586.03116	221.3
[M+H-H2O]+	530.06526	204.8
[M+HCOO]-	592.06620	227.7
[M+CH3COO]-	606.08185	244.1
[M+Na-2H]-	568.04267	213.8
[M]+	547.06745	215.8
[M]-	547.06855	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.07528

217.6

[M+Na]+

570.05722

225.6

[M-H]-

546.06072

212.2

[M+NH4]+

565.10182

220.1

[M+K]+

586.03116

221.3

[M+H-H2O]+

530.06526

204.8

[M+HCOO]-

592.06620

227.7

[M+CH3COO]-

606.08185

244.1

[M+Na-2H]-

568.04267

213.8

[M]+

547.06745

215.8

[M]-

547.06855

215.8

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

Chembl106798

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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