PubChemLite - Chembl323567 (C22H24N5O6P)

Structural Information

Molecular Formula

SMILES

CC(C)N1C2=C(C=CC(=C2)C(=O)NC(CP(=O)(O)O)C(=O)O)N=C1CC3=NC4=CC=CC=C4N3

InChI

InChI=1S/C22H24N5O6P/c1-12(2)27-18-9-13(21(28)26-17(22(29)30)11-34(31,32)33)7-8-16(18)25-20(27)10-19-23-14-5-3-4-6-15(14)24-19/h3-9,12,17H,10-11H2,1-2H3,(H,23,24)(H,26,28)(H,29,30)(H2,31,32,33)

InChIKey

DNHOZBARQJWCQC-UHFFFAOYSA-N

Compound name

2-[[2-(1H-benzimidazol-2-ylmethyl)-3-propan-2-ylbenzimidazole-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]+	486.15370	210.5
[M+Na]+	508.13564	214.5
[M-H]-	484.13914	209.9
[M+NH4]+	503.18024	214.8
[M+K]+	524.10958	211.7
[M+H-H2O]+	468.14368	200.3
[M+HCOO]-	530.14462	226.0
[M+CH3COO]-	544.16027	233.4
[M+Na-2H]-	506.12109	207.5
[M]+	485.14587	213.2
[M]-	485.14697	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.15370

210.5

[M+Na]+

508.13564

214.5

[M-H]-

484.13914

209.9

[M+NH4]+

503.18024

214.8

[M+K]+

524.10958

211.7

[M+H-H2O]+

468.14368

200.3

[M+HCOO]-

530.14462

226.0

[M+CH3COO]-

544.16027

233.4

[M+Na-2H]-

506.12109

207.5

[M]+

485.14587

213.2

[M]-

485.14697

213.2

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

Chembl323567

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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