PubChemLite - Chembl107274 (C26H28F2N6O12P2)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)C(=O)NC(CP(=O)(O)O)C(=O)OC)N=C1C(C3=NC4=C(N3)C=C(C=C4)C(=O)NC(CP(=O)(O)O)C(=O)OC)(F)F

InChI

InChI=1S/C26H28F2N6O12P2/c1-34-19-9-13(21(36)30-18(23(38)46-3)11-48(42,43)44)5-7-15(19)33-25(34)26(27,28)24-31-14-6-4-12(8-16(14)32-24)20(35)29-17(22(37)45-2)10-47(39,40)41/h4-9,17-18H,10-11H2,1-3H3,(H,29,35)(H,30,36)(H,31,32)(H2,39,40,41)(H2,42,43,44)

InChIKey

JEEOSKSHTOPGLW-UHFFFAOYSA-N

Compound name

[2-[[2-[difluoro-[6-[(1-methoxy-1-oxo-3-phosphonopropan-2-yl)carbamoyl]-1H-benzimidazol-2-yl]methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]phosphonic 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]+	717.12813	233.9
[M+Na]+	739.11007	240.4
[M-H]-	715.11357	234.0
[M+NH4]+	734.15467	236.0
[M+K]+	755.08401	231.5
[M+H-H2O]+	699.11811	214.0
[M+HCOO]-	761.11905	237.7
[M+CH3COO]-	775.13470	273.2
[M+Na-2H]-	737.09552	235.5
[M]+	716.12030	249.7
[M]-	716.12140	249.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

717.12813

233.9

[M+Na]+

739.11007

240.4

[M-H]-

715.11357

234.0

[M+NH4]+

734.15467

236.0

[M+K]+

755.08401

231.5

[M+H-H2O]+

699.11811

214.0

[M+HCOO]-

761.11905

237.7

[M+CH3COO]-

775.13470

273.2

[M+Na-2H]-

737.09552

235.5

[M]+

716.12030

249.7

[M]-

716.12140

249.7

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

Chembl107274

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe