PubChemLite - Chembl435422 (C22H15N3O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=C4C(=C5C6=CC=CC=C6NC5=C3N2)C(=O)N(C4=O)CCO

InChI

InChI=1S/C22H15N3O3/c26-10-9-25-21(27)17-15-11-5-1-3-7-13(11)23-19(15)20-16(18(17)22(25)28)12-6-2-4-8-14(12)24-20/h1-8,23-24,26H,9-10H2

InChIKey

MYJDPVWCWAHPTP-UHFFFAOYSA-N

Compound name

13-(2-hydroxyethyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-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]+	370.11861	184.8
[M+Na]+	392.10055	198.7
[M-H]-	368.10405	189.0
[M+NH4]+	387.14515	202.1
[M+K]+	408.07449	189.8
[M+H-H2O]+	352.10859	178.7
[M+HCOO]-	414.10953	201.0
[M+CH3COO]-	428.12518	195.7
[M+Na-2H]-	390.08600	186.6
[M]+	369.11078	190.3
[M]-	369.11188	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.11861

184.8

[M+Na]+

392.10055

198.7

[M-H]-

368.10405

189.0

[M+NH4]+

387.14515

202.1

[M+K]+

408.07449

189.8

[M+H-H2O]+

352.10859

178.7

[M+HCOO]-

414.10953

201.0

[M+CH3COO]-

428.12518

195.7

[M+Na-2H]-

390.08600

186.6

[M]+

369.11078

190.3

[M]-

369.11188

190.3

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

Chembl435422

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe