PubChemLite - 1-piperidinesulfonamide, n-(((8-beta)-9,10-didehydro-6-methylergolin-8-yl)methyl)- (C21H28N4O2S)

Structural Information

Molecular Formula

SMILES

CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)CNS(=O)(=O)N5CCCCC5

InChI

InChI=1S/C21H28N4O2S/c1-24-14-15(12-23-28(26,27)25-8-3-2-4-9-25)10-18-17-6-5-7-19-21(17)16(13-22-19)11-20(18)24/h5-7,10,13,15,20,22-23H,2-4,8-9,11-12,14H2,1H3/t15-,20+/m0/s1

InChIKey

LHGYWTJSKXETSD-MGPUTAFESA-N

Compound name

N-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[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]+	401.20058	191.9
[M+Na]+	423.18252	197.3
[M-H]-	399.18602	193.7
[M+NH4]+	418.22712	203.2
[M+K]+	439.15646	190.4
[M+H-H2O]+	383.19056	183.4
[M+HCOO]-	445.19150	196.8
[M+CH3COO]-	459.20715	198.6
[M+Na-2H]-	421.16797	194.9
[M]+	400.19275	189.7
[M]-	400.19385	189.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.20058

191.9

[M+Na]+

423.18252

197.3

[M-H]-

399.18602

193.7

[M+NH4]+

418.22712

203.2

[M+K]+

439.15646

190.4

[M+H-H2O]+

383.19056

183.4

[M+HCOO]-

445.19150

196.8

[M+CH3COO]-

459.20715

198.6

[M+Na-2H]-

421.16797

194.9

[M]+

400.19275

189.7

[M]-

400.19385

189.7

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

1-piperidinesulfonamide, n-(((8-beta)-9,10-didehydro-6-methylergolin-8-yl)methyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe