PubChemLite - Chembl104768 (C24H26N6O12P2)

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(=O)NC(CP(=O)(O)O)C(=O)O

InChI

InChI=1S/C24H26N6O12P2/c1-30-18-7-12(22(32)29-17(24(35)36)10-44(40,41)42)3-5-14(18)27-20(30)8-19-25-13-4-2-11(6-15(13)26-19)21(31)28-16(23(33)34)9-43(37,38)39/h2-7,16-17H,8-10H2,1H3,(H,25,26)(H,28,31)(H,29,32)(H,33,34)(H,35,36)(H2,37,38,39)(H2,40,41,42)

InChIKey

QWYPRFOWQNPOKD-UHFFFAOYSA-N

Compound name

2-[[2-[[6-[(1-carboxy-2-phosphonoethyl)carbamoyl]-1-methylbenzimidazol-2-yl]methyl]-3H-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]+	653.11568	222.0
[M+Na]+	675.09762	227.5
[M-H]-	651.10112	221.1
[M+NH4]+	670.14222	223.8
[M+K]+	691.07156	221.5
[M+H-H2O]+	635.10566	202.3
[M+HCOO]-	697.10660	225.7
[M+CH3COO]-	711.12225	229.8
[M+Na-2H]-	673.08307	223.5
[M]+	652.10785	237.1
[M]-	652.10895	237.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.11568

222.0

[M+Na]+

675.09762

227.5

[M-H]-

651.10112

221.1

[M+NH4]+

670.14222

223.8

[M+K]+

691.07156

221.5

[M+H-H2O]+

635.10566

202.3

[M+HCOO]-

697.10660

225.7

[M+CH3COO]-

711.12225

229.8

[M+Na-2H]-

673.08307

223.5

[M]+

652.10785

237.1

[M]-

652.10895

237.1

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

Chembl104768

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe