PubChemLite - Schembl11816570 (C35H44N2O2S)

Structural Information

Molecular Formula

SMILES

C=CCN(CCCCC(=O)C1=CC2=C(C=C1)SC3=C(C2)C=C(C=C3)C(=O)CCCCN(CC=C)CC=C)CC=C

InChI

InChI=1S/C35H44N2O2S/c1-5-19-36(20-6-2)23-11-9-13-32(38)28-15-17-34-30(25-28)27-31-26-29(16-18-35(31)40-34)33(39)14-10-12-24-37(21-7-3)22-8-4/h5-8,15-18,25-26H,1-4,9-14,19-24,27H2

InChIKey

DCRHLFNFOYWGCV-UHFFFAOYSA-N

Compound name

5-[bis(prop-2-enyl)amino]-1-[7-[5-[bis(prop-2-enyl)amino]pentanoyl]-9H-thioxanthen-2-yl]pentan-1-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]+	557.31968	242.8
[M+Na]+	579.30162	241.8
[M-H]-	555.30512	246.2
[M+NH4]+	574.34622	249.3
[M+K]+	595.27556	233.7
[M+H-H2O]+	539.30966	231.9
[M+HCOO]-	601.31060	253.3
[M+CH3COO]-	615.32625	267.9
[M+Na-2H]-	577.28707	236.7
[M]+	556.31185	249.1
[M]-	556.31295	249.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.31968

242.8

[M+Na]+

579.30162

241.8

[M-H]-

555.30512

246.2

[M+NH4]+

574.34622

249.3

[M+K]+

595.27556

233.7

[M+H-H2O]+

539.30966

231.9

[M+HCOO]-

601.31060

253.3

[M+CH3COO]-

615.32625

267.9

[M+Na-2H]-

577.28707

236.7

[M]+

556.31185

249.1

[M]-

556.31295

249.1

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

Schembl11816570

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe