PubChemLite - Chembl5277493 (C23H23N5O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C=C)C12C=C(C(=O)N\3C1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)O

InChI

InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/b17-10+

InChIKey

JTJJJLSLKZFEPJ-LICLKQGHSA-N

Compound name

(14E)-11-hydroxy-14-(1H-imidazol-5-ylmethylidene)-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione

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]+	434.18230	206.7
[M+Na]+	456.16424	215.9
[M-H]-	432.16774	208.3
[M+NH4]+	451.20884	219.5
[M+K]+	472.13818	208.6
[M+H-H2O]+	416.17228	199.3
[M+HCOO]-	478.17322	214.3
[M+CH3COO]-	492.18887	213.6
[M+Na-2H]-	454.14969	204.7
[M]+	433.17447	206.3
[M]-	433.17557	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.18230

206.7

[M+Na]+

456.16424

215.9

[M-H]-

432.16774

208.3

[M+NH4]+

451.20884

219.5

[M+K]+

472.13818

208.6

[M+H-H2O]+

416.17228

199.3

[M+HCOO]-

478.17322

214.3

[M+CH3COO]-

492.18887

213.6

[M+Na-2H]-

454.14969

204.7

[M]+

433.17447

206.3

[M]-

433.17557

206.3

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

Chembl5277493

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe