PubChemLite - Nsc627123 (C22H26N4O4)

Structural Information

Molecular Formula

SMILES

CCCCN1C=CN2C1C(=C(N3C2=NC4=C3C=C(C(=C4)C)C)C(=O)OC)C(=O)OC

InChI

InChI=1S/C22H26N4O4/c1-6-7-8-24-9-10-25-19(24)17(20(27)29-4)18(21(28)30-5)26-16-12-14(3)13(2)11-15(16)23-22(25)26/h9-12,19H,6-8H2,1-5H3

InChIKey

IIIJHNJPKYLORH-UHFFFAOYSA-N

Compound name

dimethyl 5-butyl-12,13-dimethyl-2,5,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),3,7,10(15),11,13-hexaene-7,8-dicarboxylate

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]+	411.20268	203.3
[M+Na]+	433.18462	213.8
[M-H]-	409.18812	205.9
[M+NH4]+	428.22922	216.0
[M+K]+	449.15856	209.2
[M+H-H2O]+	393.19266	194.9
[M+HCOO]-	455.19360	217.7
[M+CH3COO]-	469.20925	229.3
[M+Na-2H]-	431.17007	200.4
[M]+	410.19485	212.9
[M]-	410.19595	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.20268

203.3

[M+Na]+

433.18462

213.8

[M-H]-

409.18812

205.9

[M+NH4]+

428.22922

216.0

[M+K]+

449.15856

209.2

[M+H-H2O]+

393.19266

194.9

[M+HCOO]-

455.19360

217.7

[M+CH3COO]-

469.20925

229.3

[M+Na-2H]-

431.17007

200.4

[M]+

410.19485

212.9

[M]-

410.19595

212.9

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

Nsc627123

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe