PubChemLite - Chembl432615 (C23H24N5O6P)

Structural Information

Molecular Formula

SMILES

C1CC1CN2C3=C(C=CC(=C3)C(=O)NC(CP(=O)(O)O)C(=O)O)N=C2CC4=NC5=CC=CC=C5N4

InChI

InChI=1S/C23H24N5O6P/c29-22(27-18(23(30)31)12-35(32,33)34)14-7-8-17-19(9-14)28(11-13-5-6-13)21(26-17)10-20-24-15-3-1-2-4-16(15)25-20/h1-4,7-9,13,18H,5-6,10-12H2,(H,24,25)(H,27,29)(H,30,31)(H2,32,33,34)

InChIKey

OKJZIZVNNATHRC-UHFFFAOYSA-N

Compound name

2-[[2-(1H-benzimidazol-2-ylmethyl)-3-(cyclopropylmethyl)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]+	498.15370	211.3
[M+Na]+	520.13564	217.0
[M-H]-	496.13914	213.4
[M+NH4]+	515.18024	210.8
[M+K]+	536.10958	210.3
[M+H-H2O]+	480.14368	202.4
[M+HCOO]-	542.14462	227.6
[M+CH3COO]-	556.16027	235.0
[M+Na-2H]-	518.12109	208.9
[M]+	497.14587	215.8
[M]-	497.14697	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.15370

211.3

[M+Na]+

520.13564

217.0

[M-H]-

496.13914

213.4

[M+NH4]+

515.18024

210.8

[M+K]+

536.10958

210.3

[M+H-H2O]+

480.14368

202.4

[M+HCOO]-

542.14462

227.6

[M+CH3COO]-

556.16027

235.0

[M+Na-2H]-

518.12109

208.9

[M]+

497.14587

215.8

[M]-

497.14697

215.8

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

Chembl432615

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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