PubChemLite - Nsc619007 (C28H39N5S3)

Structural Information

Molecular Formula

SMILES

CN(C)CCSC1=CC=CC(=C1)C2=CC(=NC(=N2)SCCN(C)C)C3=CC(=CC=C3)SCCN(C)C

InChI

InChI=1S/C28H39N5S3/c1-31(2)13-16-34-24-11-7-9-22(19-24)26-21-27(30-28(29-26)36-18-15-33(5)6)23-10-8-12-25(20-23)35-17-14-32(3)4/h7-12,19-21H,13-18H2,1-6H3

InChIKey

SBSYEFHUQYUCED-UHFFFAOYSA-N

Compound name

2-[3-[2-[2-(dimethylamino)ethylsulfanyl]-6-[3-[2-(dimethylamino)ethylsulfanyl]phenyl]pyrimidin-4-yl]phenyl]sulfanyl-N,N-dimethylethanamine

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]+	542.24404	222.9
[M+Na]+	564.22598	226.2
[M-H]-	540.22948	230.3
[M+NH4]+	559.27058	227.2
[M+K]+	580.19992	217.3
[M+H-H2O]+	524.23402	210.9
[M+HCOO]-	586.23496	228.8
[M+CH3COO]-	600.25061	262.3
[M+Na-2H]-	562.21143	221.3
[M]+	541.23621	229.7
[M]-	541.23731	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.24404

222.9

[M+Na]+

564.22598

226.2

[M-H]-

540.22948

230.3

[M+NH4]+

559.27058

227.2

[M+K]+

580.19992

217.3

[M+H-H2O]+

524.23402

210.9

[M+HCOO]-

586.23496

228.8

[M+CH3COO]-

600.25061

262.3

[M+Na-2H]-

562.21143

221.3

[M]+

541.23621

229.7

[M]-

541.23731

229.7

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

Nsc619007

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe