C22171 (C23H25N5O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C=C)C12CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3C1N(C5=CC=CC=C25)OC

InChI

InChI=1S/C23H25N5O3/c1-5-22(2,3)23-11-18-19(29)26-16(10-14-12-24-13-25-14)20(30)27(18)21(23)28(31-4)17-9-7-6-8-15(17)23/h5-10,12-13,18,21H,1,11H2,2-4H3,(H,24,25)(H,26,29)/b16-10+

InChIKey

UGXLTDJSORIITQ-MHWRWJLKSA-N

Compound name

(4E)-4-(1H-imidazol-5-ylmethylidene)-16-methoxy-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-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]+	420.203016	207.8
[M+Na]+	442.184958	215.9
[M-H]-	418.188464	209.1
[M+NH4]+	437.229563	220.2
[M+K]+	458.158898	208.3
[M+H-H2O]+	402.193000	199.8
[M+HCOO]-	464.193941	214.8
[M+CH3COO]-	478.209591	214.3
[M+Na-2H]-	440.170406	203.4
[M]+	419.19519142	205.7
[M]-	419.19628858	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.203016

207.8

[M+Na]+

442.184958

215.9

[M-H]-

418.188464

209.1

[M+NH4]+

437.229563

220.2

[M+K]+

458.158898

208.3

[M+H-H2O]+

402.193000

199.8

[M+HCOO]-

464.193941

214.8

[M+CH3COO]-

478.209591

214.3

[M+Na-2H]-

440.170406

203.4

[M]+

419.19519142

205.7

[M]-

419.19628858

205.7

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

C22171

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe