PubChemLite - Chembl105624 (C20H18F2N5O6P)

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=C(C=C4F)F

InChI

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

InChIKey

JNVHPQXRSAIPSE-UHFFFAOYSA-N

Compound name

2-[[2-[(4,6-difluoro-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]+	494.10356	208.7
[M+Na]+	516.08550	215.7
[M-H]-	492.08900	206.3
[M+NH4]+	511.13010	213.2
[M+K]+	532.05944	211.7
[M+H-H2O]+	476.09354	197.3
[M+HCOO]-	538.09448	223.7
[M+CH3COO]-	552.11013	234.7
[M+Na-2H]-	514.07095	205.1
[M]+	493.09573	210.3
[M]-	493.09683	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.10356

208.7

[M+Na]+

516.08550

215.7

[M-H]-

492.08900

206.3

[M+NH4]+

511.13010

213.2

[M+K]+

532.05944

211.7

[M+H-H2O]+

476.09354

197.3

[M+HCOO]-

538.09448

223.7

[M+CH3COO]-

552.11013

234.7

[M+Na-2H]-

514.07095

205.1

[M]+

493.09573

210.3

[M]-

493.09683

210.3

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

Chembl105624

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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