PubChemLite - Chembl317899 (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=C4F)F)F

InChI

InChI=1S/C20H17F3N5O6P/c1-28-14-4-8(19(29)26-13(20(30)31)7-35(32,33)34)2-3-11(14)25-18(28)15(23)17-24-12-6-9(21)5-10(22)16(12)27-17/h2-6,13,15H,7H2,1H3,(H,24,27)(H,26,29)(H,30,31)(H2,32,33,34)

InChIKey

SMJTYLAXVKJYOO-UHFFFAOYSA-N

Compound name

2-[[2-[(4,6-difluoro-1H-benzimidazol-2-yl)-fluoromethyl]-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	209.8
[M+Na]+	534.07607	216.5
[M-H]-	510.07957	206.3
[M+NH4]+	529.12067	213.4
[M+K]+	550.05001	212.8
[M+H-H2O]+	494.08411	197.9
[M+HCOO]-	556.08505	222.8
[M+CH3COO]-	570.10070	238.1
[M+Na-2H]-	532.06152	205.0
[M]+	511.08630	209.9
[M]-	511.08740	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.09413

209.8

[M+Na]+

534.07607

216.5

[M-H]-

510.07957

206.3

[M+NH4]+

529.12067

213.4

[M+K]+

550.05001

212.8

[M+H-H2O]+

494.08411

197.9

[M+HCOO]-

556.08505

222.8

[M+CH3COO]-

570.10070

238.1

[M+Na-2H]-

532.06152

205.0

[M]+

511.08630

209.9

[M]-

511.08740

209.9

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

Chembl317899

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe