PubChemLite - Chembl444014 (C20H17F3N5O6P)

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)F)(F)F

InChI

InChI=1S/C20H17F3N5O6P/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

LHHHQBUTWYAROZ-UHFFFAOYSA-N

Compound name

2-[[2-[difluoro-(6-fluoro-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]+	512.09413	211.1
[M+Na]+	534.07607	217.5
[M-H]-	510.07957	207.5
[M+NH4]+	529.12067	214.6
[M+K]+	550.05001	213.9
[M+H-H2O]+	494.08411	199.5
[M+HCOO]-	556.08505	223.5
[M+CH3COO]-	570.10070	236.2
[M+Na-2H]-	532.06152	209.7
[M]+	511.08630	210.7
[M]-	511.08740	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.09413

211.1

[M+Na]+

534.07607

217.5

[M-H]-

510.07957

207.5

[M+NH4]+

529.12067

214.6

[M+K]+

550.05001

213.9

[M+H-H2O]+

494.08411

199.5

[M+HCOO]-

556.08505

223.5

[M+CH3COO]-

570.10070

236.2

[M+Na-2H]-

532.06152

209.7

[M]+

511.08630

210.7

[M]-

511.08740

210.7

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

Chembl444014

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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