Methylergonovine (C20H25N3O2)

Structural Information

Molecular Formula

SMILES

CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C

InChI

InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1

InChIKey

UNBRKDKAWYKMIV-QWQRMKEZSA-N

Compound name

(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[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	181.8
[M+Na]+	362.183888	187.4
[M-H]-	338.187394	181.6
[M+NH4]+	357.228493	196.2
[M+K]+	378.157828	181.3
[M+H-H2O]+	322.191930	173.8
[M+HCOO]-	384.192871	193.6
[M+CH3COO]-	398.208521	189.8
[M+Na-2H]-	360.169336	183.6
[M]+	339.19412142	180.7
[M]-	339.19521858	180.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

340.201946

181.8

[M+Na]+

362.183888

187.4

[M-H]-

338.187394

181.6

[M+NH4]+

357.228493

196.2

[M+K]+

378.157828

181.3

[M+H-H2O]+

322.191930

173.8

[M+HCOO]-

384.192871

193.6

[M+CH3COO]-

398.208521

189.8

[M+Na-2H]-

360.169336

183.6

[M]+

339.19412142

180.7

[M]-

339.19521858

180.7

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

Methylergonovine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe