PubChemLite - Chembl104015 (C24H28N5O6P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H28N5O6P/c1-24(2,3)13-29-19-10-14(22(30)28-18(23(31)32)12-36(33,34)35)8-9-17(19)27-21(29)11-20-25-15-6-4-5-7-16(15)26-20/h4-10,18H,11-13H2,1-3H3,(H,25,26)(H,28,30)(H,31,32)(H2,33,34,35)

InChIKey

NTTQHPYEMYJKMD-UHFFFAOYSA-N

Compound name

2-[[2-(1H-benzimidazol-2-ylmethyl)-3-(2,2-dimethylpropyl)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]+	514.18501	221.9
[M+Na]+	536.16695	225.4
[M-H]-	512.17045	221.1
[M+NH4]+	531.21155	225.2
[M+K]+	552.14089	222.6
[M+H-H2O]+	496.17499	212.0
[M+HCOO]-	558.17593	235.9
[M+CH3COO]-	572.19158	237.9
[M+Na-2H]-	534.15240	220.6
[M]+	513.17718	225.0
[M]-	513.17828	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.18501

221.9

[M+Na]+

536.16695

225.4

[M-H]-

512.17045

221.1

[M+NH4]+

531.21155

225.2

[M+K]+

552.14089

222.6

[M+H-H2O]+

496.17499

212.0

[M+HCOO]-

558.17593

235.9

[M+CH3COO]-

572.19158

237.9

[M+Na-2H]-

534.15240

220.6

[M]+

513.17718

225.0

[M]-

513.17828

225.0

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

Chembl104015

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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