PubChemLite - 4-morpholinesulfonamide, n-((8-beta)-9,10-didehydro-6-methylergolin-8-yl)methyl)- (C20H26N4O3S)

Structural Information

Molecular Formula

SMILES

CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)CNS(=O)(=O)N5CCOCC5

InChI

InChI=1S/C20H26N4O3S/c1-23-13-14(11-22-28(25,26)24-5-7-27-8-6-24)9-17-16-3-2-4-18-20(16)15(12-21-18)10-19(17)23/h2-4,9,12,14,19,21-22H,5-8,10-11,13H2,1H3/t14-,19+/m0/s1

InChIKey

OLSAIERDYJKXEW-IFXJQAMLSA-N

Compound name

N-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]morpholine-4-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]+	403.17986	190.2
[M+Na]+	425.16180	196.1
[M-H]-	401.16530	192.9
[M+NH4]+	420.20640	200.1
[M+K]+	441.13574	191.1
[M+H-H2O]+	385.16984	181.9
[M+HCOO]-	447.17078	194.9
[M+CH3COO]-	461.18643	197.3
[M+Na-2H]-	423.14725	194.2
[M]+	402.17203	189.6
[M]-	402.17313	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.17986

190.2

[M+Na]+

425.16180

196.1

[M-H]-

401.16530

192.9

[M+NH4]+

420.20640

200.1

[M+K]+

441.13574

191.1

[M+H-H2O]+

385.16984

181.9

[M+HCOO]-

447.17078

194.9

[M+CH3COO]-

461.18643

197.3

[M+Na-2H]-

423.14725

194.2

[M]+

402.17203

189.6

[M]-

402.17313

189.6

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

4-morpholinesulfonamide, n-((8-beta)-9,10-didehydro-6-methylergolin-8-yl)methyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe