PubChemLite - 129224-99-3 (C26H36N8S3)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CCSC2=NC=CC(=N2)C3=CC=C(S3)C4=NC(=NC=C4)SCCN5CCN(CC5)C

InChI

InChI=1S/C26H36N8S3/c1-31-9-13-33(14-10-31)17-19-35-25-27-7-5-21(29-25)23-3-4-24(37-23)22-6-8-28-26(30-22)36-20-18-34-15-11-32(2)12-16-34/h3-8H,9-20H2,1-2H3

InChIKey

FSCNSMIKGLOTIM-UHFFFAOYSA-N

Compound name

2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4-[5-[2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyrimidin-4-yl]thiophen-2-yl]pyrimidine

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]+	557.22981	214.2
[M+Na]+	579.21175	221.2
[M-H]-	555.21525	217.2
[M+NH4]+	574.25635	212.0
[M+K]+	595.18569	209.2
[M+H-H2O]+	539.21979	204.5
[M+HCOO]-	601.22073	208.3
[M+CH3COO]-	615.23638	217.1
[M+Na-2H]-	577.19720	207.8
[M]+	556.22198	211.2
[M]-	556.22308	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.22981

214.2

[M+Na]+

579.21175

221.2

[M-H]-

555.21525

217.2

[M+NH4]+

574.25635

212.0

[M+K]+

595.18569

209.2

[M+H-H2O]+

539.21979

204.5

[M+HCOO]-

601.22073

208.3

[M+CH3COO]-

615.23638

217.1

[M+Na-2H]-

577.19720

207.8

[M]+

556.22198

211.2

[M]-

556.22308

211.2

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

129224-99-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe