PubChemLite - Chembl106902 (C24H28N5O6P)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=C(C=CC(=C2)C(=O)NC(CP(=O)(O)O)C(=O)O)N=C1CC3=NC4=CC=CC=C4N3

InChI

InChI=1S/C24H28N5O6P/c1-14(2)9-10-29-20-11-15(23(30)28-19(24(31)32)13-36(33,34)35)7-8-18(20)27-22(29)12-21-25-16-5-3-4-6-17(16)26-21/h3-8,11,14,19H,9-10,12-13H2,1-2H3,(H,25,26)(H,28,30)(H,31,32)(H2,33,34,35)

InChIKey

RDNPNVCQGXONSL-UHFFFAOYSA-N

Compound name

2-[[2-(1H-benzimidazol-2-ylmethyl)-3-(3-methylbutyl)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	219.1
[M+Na]+	536.16695	222.0
[M-H]-	512.17045	218.0
[M+NH4]+	531.21155	222.2
[M+K]+	552.14089	219.0
[M+H-H2O]+	496.17499	208.5
[M+HCOO]-	558.17593	233.9
[M+CH3COO]-	572.19158	239.0
[M+Na-2H]-	534.15240	215.2
[M]+	513.17718	222.3
[M]-	513.17828	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.18501

219.1

[M+Na]+

536.16695

222.0

[M-H]-

512.17045

218.0

[M+NH4]+

531.21155

222.2

[M+K]+

552.14089

219.0

[M+H-H2O]+

496.17499

208.5

[M+HCOO]-

558.17593

233.9

[M+CH3COO]-

572.19158

239.0

[M+Na-2H]-

534.15240

215.2

[M]+

513.17718

222.3

[M]-

513.17828

222.3

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

Chembl106902

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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