PubChemLite - Schembl6960627 (C22H22N4O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCC4=CC(=CC=C4)O)C

InChI

InChI=1S/C22H22N4O2/c1-3-26-20-18(22(28)25(2)19-8-5-11-23-21(19)26)13-16(14-24-20)10-9-15-6-4-7-17(27)12-15/h4-8,11-14,27H,3,9-10H2,1-2H3

InChIKey

QBEQADDCOGIUHS-UHFFFAOYSA-N

Compound name

2-ethyl-13-[2-(3-hydroxyphenyl)ethyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

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]+	375.18158	196.2
[M+Na]+	397.16352	205.5
[M-H]-	373.16702	199.8
[M+NH4]+	392.20812	204.2
[M+K]+	413.13746	202.4
[M+H-H2O]+	357.17156	184.6
[M+HCOO]-	419.17250	209.1
[M+CH3COO]-	433.18815	204.2
[M+Na-2H]-	395.14897	199.6
[M]+	374.17375	195.5
[M]-	374.17485	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.18158

196.2

[M+Na]+

397.16352

205.5

[M-H]-

373.16702

199.8

[M+NH4]+

392.20812

204.2

[M+K]+

413.13746

202.4

[M+H-H2O]+

357.17156

184.6

[M+HCOO]-

419.17250

209.1

[M+CH3COO]-

433.18815

204.2

[M+Na-2H]-

395.14897

199.6

[M]+

374.17375

195.5

[M]-

374.17485

195.5

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

Schembl6960627

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe