PubChemLite - 164357-37-3 (C23H30N8O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H30N8O2S/c1-16-15-17(2)26-22-19(16)20-21(18(3)28(4)27-20)31(34(22,32)33)10-6-9-29-11-13-30(14-12-29)23-24-7-5-8-25-23/h5,7-8,15H,6,9-14H2,1-4H3

InChIKey

STQWHYQOIOYLLK-UHFFFAOYSA-N

Compound name

4,5,11,13-tetramethyl-7-[3-(4-pyrimidin-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]+	483.22853	221.9
[M+Na]+	505.21047	233.0
[M-H]-	481.21397	223.4
[M+NH4]+	500.25507	225.3
[M+K]+	521.18441	223.8
[M+H-H2O]+	465.21851	209.5
[M+HCOO]-	527.21945	224.2
[M+CH3COO]-	541.23510	227.0
[M+Na-2H]-	503.19592	218.6
[M]+	482.22070	224.9
[M]-	482.22180	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.22853

221.9

[M+Na]+

505.21047

233.0

[M-H]-

481.21397

223.4

[M+NH4]+

500.25507

225.3

[M+K]+

521.18441

223.8

[M+H-H2O]+

465.21851

209.5

[M+HCOO]-

527.21945

224.2

[M+CH3COO]-

541.23510

227.0

[M+Na-2H]-

503.19592

218.6

[M]+

482.22070

224.9

[M]-

482.22180

224.9

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

164357-37-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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