PubChemLite - Schembl4704116 (C29H29N5O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=C(C=CN=C5)C)C)C

InChI

InChI=1S/C29H29N5O2/c1-5-34-27-23(29(35)33(4)25-7-6-12-31-28(25)34)16-21(17-32-27)11-14-36-26-9-8-22(15-20(26)3)24-18-30-13-10-19(24)2/h6-10,12-13,15-18H,5,11,14H2,1-4H3

InChIKey

NCCFMLQIRPWCPK-UHFFFAOYSA-N

Compound name

2-ethyl-9-methyl-13-[2-[2-methyl-4-(4-methylpyridin-3-yl)phenoxy]ethyl]-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]+	480.23940	230.5
[M+Na]+	502.22134	240.0
[M-H]-	478.22484	236.7
[M+NH4]+	497.26594	233.3
[M+K]+	518.19528	235.4
[M+H-H2O]+	462.22938	215.4
[M+HCOO]-	524.23032	241.7
[M+CH3COO]-	538.24597	236.3
[M+Na-2H]-	500.20679	230.9
[M]+	479.23157	231.7
[M]-	479.23267	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.23940

230.5

[M+Na]+

502.22134

240.0

[M-H]-

478.22484

236.7

[M+NH4]+

497.26594

233.3

[M+K]+

518.19528

235.4

[M+H-H2O]+

462.22938

215.4

[M+HCOO]-

524.23032

241.7

[M+CH3COO]-

538.24597

236.3

[M+Na-2H]-

500.20679

230.9

[M]+

479.23157

231.7

[M]-

479.23267

231.7

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

Schembl4704116

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe