PubChemLite - Chembl1997422 (C23H17N7O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)N=C(N2CC(=O)N/N=C/C3=CC=C(O3)C4=CC(=CC=C4)C(=O)O)C5=NON=C5N

InChI

InChI=1S/C23H17N7O5/c24-21-20(28-35-29-21)22-26-16-6-1-2-7-17(16)30(22)12-19(31)27-25-11-15-8-9-18(34-15)13-4-3-5-14(10-13)23(32)33/h1-11H,12H2,(H2,24,29)(H,27,31)(H,32,33)/b25-11+

InChIKey

NYEJLAPAHGAIEO-OPEKNORGSA-N

Compound name

3-[5-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic 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]+	472.13640	203.3
[M+Na]+	494.11834	211.6
[M-H]-	470.12184	216.5
[M+NH4]+	489.16294	207.9
[M+K]+	510.09228	209.3
[M+H-H2O]+	454.12638	193.6
[M+HCOO]-	516.12732	226.4
[M+CH3COO]-	530.14297	212.9
[M+Na-2H]-	492.10379	204.2
[M]+	471.12857	210.3
[M]-	471.12967	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.13640

203.3

[M+Na]+

494.11834

211.6

[M-H]-

470.12184

216.5

[M+NH4]+

489.16294

207.9

[M+K]+

510.09228

209.3

[M+H-H2O]+

454.12638

193.6

[M+HCOO]-

516.12732

226.4

[M+CH3COO]-

530.14297

212.9

[M+Na-2H]-

492.10379

204.2

[M]+

471.12857

210.3

[M]-

471.12967

210.3

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

Chembl1997422

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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