PubChemLite - 67658-58-6 (C22H30N4O2S)

Structural Information

Molecular Formula

SMILES

CN1C[C@@H](C=C2[C@H]1CC3=CN(C4=CC=CC2=C34)C)CNS(=O)(=O)N5CCCCC5

InChI

InChI=1S/C22H30N4O2S/c1-24-14-16(13-23-29(27,28)26-9-4-3-5-10-26)11-19-18-7-6-8-20-22(18)17(12-21(19)24)15-25(20)2/h6-8,11,15-16,21,23H,3-5,9-10,12-14H2,1-2H3/t16-,21+/m0/s1

InChIKey

IHJNYQIXRDWWAK-HRAATJIYSA-N

Compound name

N-[[(6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]methyl]piperidine-1-sulfonamide

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]+	415.21623	198.7
[M+Na]+	437.19817	204.8
[M-H]-	413.20167	201.9
[M+NH4]+	432.24277	210.3
[M+K]+	453.17211	198.4
[M+H-H2O]+	397.20621	189.6
[M+HCOO]-	459.20715	204.4
[M+CH3COO]-	473.22280	205.6
[M+Na-2H]-	435.18362	200.5
[M]+	414.20840	198.7
[M]-	414.20950	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.21623

198.7

[M+Na]+

437.19817

204.8

[M-H]-

413.20167

201.9

[M+NH4]+

432.24277

210.3

[M+K]+

453.17211

198.4

[M+H-H2O]+

397.20621

189.6

[M+HCOO]-

459.20715

204.4

[M+CH3COO]-

473.22280

205.6

[M+Na-2H]-

435.18362

200.5

[M]+

414.20840

198.7

[M]-

414.20950

198.7

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

67658-58-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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