Propisergide (C20H25N3O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H25N3O2/c1-12(11-24)21-20(25)14-7-16-15-5-4-6-17-19(15)13(9-22(17)2)8-18(16)23(3)10-14/h4-7,9,12,14,18,24H,8,10-11H2,1-3H3,(H,21,25)/t12-,14+,18+/m0/s1

InChIKey

XUKAVPATXGYVKJ-WPKBUWHJSA-N

Compound name

(6aR,9R)-N-[(2S)-1-hydroxypropan-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]+	340.201946	183.0
[M+Na]+	362.183888	189.9
[M-H]-	338.187394	184.5
[M+NH4]+	357.228493	198.3
[M+K]+	378.157828	184.5
[M+H-H2O]+	322.191930	174.9
[M+HCOO]-	384.192871	196.2
[M+CH3COO]-	398.208521	191.9
[M+Na-2H]-	360.169336	184.4
[M]+	339.19412142	184.0
[M]-	339.19521858	184.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

340.201946

183.0

[M+Na]+

362.183888

189.9

[M-H]-

338.187394

184.5

[M+NH4]+

357.228493

198.3

[M+K]+

378.157828

184.5

[M+H-H2O]+

322.191930

174.9

[M+HCOO]-

384.192871

196.2

[M+CH3COO]-

398.208521

191.9

[M+Na-2H]-

360.169336

184.4

[M]+

339.19412142

184.0

[M]-

339.19521858

184.0

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

Propisergide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe