PubChemLite - 1,1-dimethyl-3-(6-methyl-8-beta-ergolenylmethyl)sulfonamide (C18H26N4O2S)

Structural Information

Molecular Formula

SMILES

CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CNS(=O)(=O)N(C)C

InChI

InChI=1S/C18H26N4O2S/c1-21(2)25(23,24)20-9-12-7-15-14-5-4-6-16-18(14)13(10-19-16)8-17(15)22(3)11-12/h4-6,10,12,15,17,19-20H,7-9,11H2,1-3H3/t12-,15?,17+/m0/s1

InChIKey

AWCFXRQDDNRJFB-CZZJGDGRSA-N

Compound name

(6aR,9R)-9-[(dimethylsulfamoylamino)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline

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]+	363.18492	182.6
[M+Na]+	385.16686	189.1
[M-H]-	361.17036	184.7
[M+NH4]+	380.21146	197.8
[M+K]+	401.14080	184.4
[M+H-H2O]+	345.17490	175.8
[M+HCOO]-	407.17584	192.5
[M+CH3COO]-	421.19149	191.4
[M+Na-2H]-	383.15231	187.0
[M]+	362.17709	184.8
[M]-	362.17819	184.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.18492

182.6

[M+Na]+

385.16686

189.1

[M-H]-

361.17036

184.7

[M+NH4]+

380.21146

197.8

[M+K]+

401.14080

184.4

[M+H-H2O]+

345.17490

175.8

[M+HCOO]-

407.17584

192.5

[M+CH3COO]-

421.19149

191.4

[M+Na-2H]-

383.15231

187.0

[M]+

362.17709

184.8

[M]-

362.17819

184.8

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

1,1-dimethyl-3-(6-methyl-8-beta-ergolenylmethyl)sulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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