PubChemLite - 164357-38-4 (C30H34N6O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC2=C1C3=NN(C(=C3N(S2(=O)=O)CCCN4CCN(CC4)C5=CC=CC=C5)C6=CC=CC=C6)C)C

InChI

InChI=1S/C30H34N6O2S/c1-22-21-23(2)31-30-26(22)27-29(28(33(3)32-27)24-11-6-4-7-12-24)36(39(30,37)38)16-10-15-34-17-19-35(20-18-34)25-13-8-5-9-14-25/h4-9,11-14,21H,10,15-20H2,1-3H3

InChIKey

KWRNSKBOSJIDBK-UHFFFAOYSA-N

Compound name

4,11,13-trimethyl-5-phenyl-7-[3-(4-phenylpiperazin-1-yl)propyl]-8lambda6-thia-3,4,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaene 8,8-dioxide

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]+	543.25368	235.8
[M+Na]+	565.23562	244.8
[M-H]-	541.23912	241.9
[M+NH4]+	560.28022	238.5
[M+K]+	581.20956	234.7
[M+H-H2O]+	525.24366	221.5
[M+HCOO]-	587.24460	239.5
[M+CH3COO]-	601.26025	240.2
[M+Na-2H]-	563.22107	231.8
[M]+	542.24585	237.2
[M]-	542.24695	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.25368

235.8

[M+Na]+

565.23562

244.8

[M-H]-

541.23912

241.9

[M+NH4]+

560.28022

238.5

[M+K]+

581.20956

234.7

[M+H-H2O]+

525.24366

221.5

[M+HCOO]-

587.24460

239.5

[M+CH3COO]-

601.26025

240.2

[M+Na-2H]-

563.22107

231.8

[M]+

542.24585

237.2

[M]-

542.24695

237.2

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

164357-38-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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