PubChemLite - Chembl106532 (C20H17F3N5O6P)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)C(=O)NC(CP(=O)(O)O)C(=O)O)N=C1CC3=NC4=C(C(=C(C=C4N3)F)F)F

InChI

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

InChIKey

LONFZEHXXQEUFG-UHFFFAOYSA-N

Compound name

2-[[3-methyl-2-[(4,5,6-trifluoro-1H-benzimidazol-2-yl)methyl]benzimidazole-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	211.8
[M+Na]+	534.07607	219.7
[M-H]-	510.07957	208.6
[M+NH4]+	529.12067	215.8
[M+K]+	550.05001	215.3
[M+H-H2O]+	494.08411	199.9
[M+HCOO]-	556.08505	225.7
[M+CH3COO]-	570.10070	238.6
[M+Na-2H]-	532.06152	207.1
[M]+	511.08630	212.9
[M]-	511.08740	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.09413

211.8

[M+Na]+

534.07607

219.7

[M-H]-

510.07957

208.6

[M+NH4]+

529.12067

215.8

[M+K]+

550.05001

215.3

[M+H-H2O]+

494.08411

199.9

[M+HCOO]-

556.08505

225.7

[M+CH3COO]-

570.10070

238.6

[M+Na-2H]-

532.06152

207.1

[M]+

511.08630

212.9

[M]-

511.08740

212.9

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

Chembl106532

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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