PubChemLite - Chembl105828 (C21H19F3N5O6P)

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=C4)C(F)(F)F

InChI

InChI=1S/C21H19F3N5O6P/c1-29-16-6-10(19(30)28-15(20(31)32)9-36(33,34)35)2-4-13(16)27-18(29)8-17-25-12-5-3-11(21(22,23)24)7-14(12)26-17/h2-7,15H,8-9H2,1H3,(H,25,26)(H,28,30)(H,31,32)(H2,33,34,35)

InChIKey

PMFIMEQVXBHDGJ-UHFFFAOYSA-N

Compound name

2-[[3-methyl-2-[[6-(trifluoromethyl)-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]+	526.10978	215.8
[M+Na]+	548.09172	221.8
[M-H]-	524.09522	212.1
[M+NH4]+	543.13632	218.9
[M+K]+	564.06566	218.1
[M+H-H2O]+	508.09976	204.0
[M+HCOO]-	570.10070	227.8
[M+CH3COO]-	584.11635	238.4
[M+Na-2H]-	546.07717	213.9
[M]+	525.10195	215.6
[M]-	525.10305	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.10978

215.8

[M+Na]+

548.09172

221.8

[M-H]-

524.09522

212.1

[M+NH4]+

543.13632

218.9

[M+K]+

564.06566

218.1

[M+H-H2O]+

508.09976

204.0

[M+HCOO]-

570.10070

227.8

[M+CH3COO]-

584.11635

238.4

[M+Na-2H]-

546.07717

213.9

[M]+

525.10195

215.6

[M]-

525.10305

215.6

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

Chembl105828

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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