PubChemLite - Chembl106859 (C23H24F2N6O10P2)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)C(=O)NC(CP(=O)(O)O)C(=O)NC(CP(=O)(O)O)C(=O)O)N=C1C(C3=NC4=CC=CC=C4N3)(F)F

InChI

InChI=1S/C23H24F2N6O10P2/c1-31-17-8-11(6-7-14(17)30-22(31)23(24,25)21-28-12-4-2-3-5-13(12)29-21)18(32)26-15(9-42(36,37)38)19(33)27-16(20(34)35)10-43(39,40)41/h2-8,15-16H,9-10H2,1H3,(H,26,32)(H,27,33)(H,28,29)(H,34,35)(H2,36,37,38)(H2,39,40,41)

InChIKey

NPAOZMMZEIEAMU-UHFFFAOYSA-N

Compound name

2-[[2-[[2-[1H-benzimidazol-2-yl(difluoro)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoyl]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]+	645.10701	223.1
[M+Na]+	667.08895	230.2
[M-H]-	643.09245	221.9
[M+NH4]+	662.13355	225.2
[M+K]+	683.06289	222.8
[M+H-H2O]+	627.09699	203.1
[M+HCOO]-	689.09793	227.1
[M+CH3COO]-	703.11358	258.8
[M+Na-2H]-	665.07440	223.2
[M]+	644.09918	238.1
[M]-	644.10028	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.10701

223.1

[M+Na]+

667.08895

230.2

[M-H]-

643.09245

221.9

[M+NH4]+

662.13355

225.2

[M+K]+

683.06289

222.8

[M+H-H2O]+

627.09699

203.1

[M+HCOO]-

689.09793

227.1

[M+CH3COO]-

703.11358

258.8

[M+Na-2H]-

665.07440

223.2

[M]+

644.09918

238.1

[M]-

644.10028

238.1

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

Chembl106859

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe