PubChemLite - Schembl4704475 (C26H26N6O2S)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=CSC(=N5)N)C)C

InChI

InChI=1S/C26H26N6O2S/c1-4-32-23-19(25(33)31(3)21-6-5-10-28-24(21)32)13-17(14-29-23)9-11-34-22-8-7-18(12-16(22)2)20-15-35-26(27)30-20/h5-8,10,12-15H,4,9,11H2,1-3H3,(H2,27,30)

InChIKey

JHKWFUQHMDOJGA-UHFFFAOYSA-N

Compound name

13-[2-[4-(2-amino-1,3-thiazol-4-yl)-2-methylphenoxy]ethyl]-2-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]+	487.19108	225.5
[M+Na]+	509.17302	235.5
[M-H]-	485.17652	232.5
[M+NH4]+	504.21762	230.5
[M+K]+	525.14696	231.4
[M+H-H2O]+	469.18106	213.3
[M+HCOO]-	531.18200	235.2
[M+CH3COO]-	545.19765	232.0
[M+Na-2H]-	507.15847	222.8
[M]+	486.18325	228.0
[M]-	486.18435	228.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.19108

225.5

[M+Na]+

509.17302

235.5

[M-H]-

485.17652

232.5

[M+NH4]+

504.21762

230.5

[M+K]+

525.14696

231.4

[M+H-H2O]+

469.18106

213.3

[M+HCOO]-

531.18200

235.2

[M+CH3COO]-

545.19765

232.0

[M+Na-2H]-

507.15847

222.8

[M]+

486.18325

228.0

[M]-

486.18435

228.0

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

Schembl4704475

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe