PubChemLite - 164357-36-2 (C24H31N7O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC2=C1C3=NN(C(=C3N(S2(=O)=O)CCCN4CCN(CC4)C5=CC=CC=N5)C)C)C

InChI

InChI=1S/C24H31N7O2S/c1-17-16-18(2)26-24-21(17)22-23(19(3)28(4)27-22)31(34(24,32)33)11-7-10-29-12-14-30(15-13-29)20-8-5-6-9-25-20/h5-6,8-9,16H,7,10-15H2,1-4H3

InChIKey

MAORPHCZZOERPH-UHFFFAOYSA-N

Compound name

4,5,11,13-tetramethyl-7-[3-(4-pyridin-2-ylpiperazin-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]+	482.23326	221.4
[M+Na]+	504.21520	232.0
[M-H]-	480.21870	223.9
[M+NH4]+	499.25980	226.1
[M+K]+	520.18914	223.1
[M+H-H2O]+	464.22324	209.1
[M+HCOO]-	526.22418	224.6
[M+CH3COO]-	540.23983	226.9
[M+Na-2H]-	502.20065	217.9
[M]+	481.22543	224.3
[M]-	481.22653	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.23326

221.4

[M+Na]+

504.21520

232.0

[M-H]-

480.21870

223.9

[M+NH4]+

499.25980

226.1

[M+K]+

520.18914

223.1

[M+H-H2O]+

464.22324

209.1

[M+HCOO]-

526.22418

224.6

[M+CH3COO]-

540.23983

226.9

[M+Na-2H]-

502.20065

217.9

[M]+

481.22543

224.3

[M]-

481.22653

224.3

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

164357-36-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe