PubChemLite - Schembl4701063 (C29H29N5O3)

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=C[N+](=C5)[O-])C)C)C

InChI

InChI=1S/C29H29N5O3/c1-5-34-27-23(29(35)32(4)25-7-6-12-30-28(25)34)16-21(17-31-27)11-14-37-26-9-8-22(15-20(26)3)24-18-33(36)13-10-19(24)2/h6-10,12-13,15-18H,5,11,14H2,1-4H3

InChIKey

KTMGTXCSYNHXDS-UHFFFAOYSA-N

Compound name

2-ethyl-9-methyl-13-[2-[2-methyl-4-(4-methyl-1-oxidopyridin-1-ium-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]+	496.23433	236.7
[M+Na]+	518.21627	244.7
[M-H]-	494.21977	242.0
[M+NH4]+	513.26087	237.8
[M+K]+	534.19021	236.2
[M+H-H2O]+	478.22431	225.5
[M+HCOO]-	540.22525	246.7
[M+CH3COO]-	554.24090	236.4
[M+Na-2H]-	516.20172	238.5
[M]+	495.22650	235.3
[M]-	495.22760	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.23433

236.7

[M+Na]+

518.21627

244.7

[M-H]-

494.21977

242.0

[M+NH4]+

513.26087

237.8

[M+K]+

534.19021

236.2

[M+H-H2O]+

478.22431

225.5

[M+HCOO]-

540.22525

246.7

[M+CH3COO]-

554.24090

236.4

[M+Na-2H]-

516.20172

238.5

[M]+

495.22650

235.3

[M]-

495.22760

235.3

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

Schembl4701063

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe