PubChemLite - Chembl107328 (C20H18F2N5O6P)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)C(=O)NC(CP(=O)(O)O)C(=O)O)N=C1C(C3=NC4=CC=CC=C4N3)(F)F

InChI

InChI=1S/C20H18F2N5O6P/c1-27-15-8-10(16(28)23-14(17(29)30)9-34(31,32)33)6-7-13(15)26-19(27)20(21,22)18-24-11-4-2-3-5-12(11)25-18/h2-8,14H,9H2,1H3,(H,23,28)(H,24,25)(H,29,30)(H2,31,32,33)

InChIKey

JLFYTDJGSBYOSU-UHFFFAOYSA-N

Compound name

2-[[2-[1H-benzimidazol-2-yl(difluoro)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]+	494.10356	208.0
[M+Na]+	516.08550	213.5
[M-H]-	492.08900	205.3
[M+NH4]+	511.13010	212.0
[M+K]+	532.05944	210.2
[M+H-H2O]+	476.09354	196.9
[M+HCOO]-	538.09448	221.4
[M+CH3COO]-	552.11013	232.3
[M+Na-2H]-	514.07095	207.6
[M]+	493.09573	208.1
[M]-	493.09683	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.10356

208.0

[M+Na]+

516.08550

213.5

[M-H]-

492.08900

205.3

[M+NH4]+

511.13010

212.0

[M+K]+

532.05944

210.2

[M+H-H2O]+

476.09354

196.9

[M+HCOO]-

538.09448

221.4

[M+CH3COO]-

552.11013

232.3

[M+Na-2H]-

514.07095

207.6

[M]+

493.09573

208.1

[M]-

493.09683

208.1

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

Chembl107328

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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