PubChemLite - 164357-33-9 (C25H32N6O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H32N6O2S/c1-18-17-19(2)26-25-22(18)23-24(20(3)28(4)27-23)31(34(25,32)33)12-8-11-29-13-15-30(16-14-29)21-9-6-5-7-10-21/h5-7,9-10,17H,8,11-16H2,1-4H3

InChIKey

GIGSAJGJJQNXBG-UHFFFAOYSA-N

Compound name

4,5,11,13-tetramethyl-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]+	481.23802	220.9
[M+Na]+	503.21996	231.0
[M-H]-	479.22346	224.5
[M+NH4]+	498.26456	227.0
[M+K]+	519.19390	222.3
[M+H-H2O]+	463.22800	208.8
[M+HCOO]-	525.22894	225.1
[M+CH3COO]-	539.24459	226.8
[M+Na-2H]-	501.20541	217.1
[M]+	480.23019	223.7
[M]-	480.23129	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.23802

220.9

[M+Na]+

503.21996

231.0

[M-H]-

479.22346

224.5

[M+NH4]+

498.26456

227.0

[M+K]+

519.19390

222.3

[M+H-H2O]+

463.22800

208.8

[M+HCOO]-

525.22894

225.1

[M+CH3COO]-

539.24459

226.8

[M+Na-2H]-

501.20541

217.1

[M]+

480.23019

223.7

[M]-

480.23129

223.7

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

164357-33-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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