PubChemLite - Methysergide (C21H27N3O2)

Structural Information

Molecular Formula

SMILES

CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C

InChI

InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1

InChIKey

KPJZHOPZRAFDTN-ZRGWGRIASA-N

Compound name

(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

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]+	354.21761	187.6
[M+Na]+	376.19955	194.0
[M-H]-	352.20305	188.8
[M+NH4]+	371.24415	202.3
[M+K]+	392.17349	188.4
[M+H-H2O]+	336.20759	179.3
[M+HCOO]-	398.20853	200.4
[M+CH3COO]-	412.22418	196.0
[M+Na-2H]-	374.18500	188.4
[M]+	353.20978	188.8
[M]-	353.21088	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

354.21761

187.6

[M+Na]+

376.19955

194.0

[M-H]-

352.20305

188.8

[M+NH4]+

371.24415

202.3

[M+K]+

392.17349

188.4

[M+H-H2O]+

336.20759

179.3

[M+HCOO]-

398.20853

200.4

[M+CH3COO]-

412.22418

196.0

[M+Na-2H]-

374.18500

188.4

[M]+

353.20978

188.8

[M]-

353.21088

188.8

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

Methysergide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe