PubChemLite - Chembl322095 (C20H20N5O7P)

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)O

InChI

InChI=1S/C20H20N5O7P/c1-25-16-6-10(19(27)24-15(20(28)29)9-33(30,31)32)2-4-13(16)23-18(25)8-17-21-12-5-3-11(26)7-14(12)22-17/h2-7,15,26H,8-9H2,1H3,(H,21,22)(H,24,27)(H,28,29)(H2,30,31,32)

InChIKey

HGTFAIYZZVFMNW-UHFFFAOYSA-N

Compound name

2-[[2-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-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]+	474.11733	205.0
[M+Na]+	496.09927	210.1
[M-H]-	472.10277	203.7
[M+NH4]+	491.14387	209.3
[M+K]+	512.07321	207.4
[M+H-H2O]+	456.10731	195.3
[M+HCOO]-	518.10825	220.7
[M+CH3COO]-	532.12390	228.9
[M+Na-2H]-	494.08472	203.3
[M]+	473.10950	207.6
[M]-	473.11060	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.11733

205.0

[M+Na]+

496.09927

210.1

[M-H]-

472.10277

203.7

[M+NH4]+

491.14387

209.3

[M+K]+

512.07321

207.4

[M+H-H2O]+

456.10731

195.3

[M+HCOO]-

518.10825

220.7

[M+CH3COO]-

532.12390

228.9

[M+Na-2H]-

494.08472

203.3

[M]+

473.10950

207.6

[M]-

473.11060

207.6

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

Chembl322095

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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