PubChemLite - Metergoline (C25H29N3O2)

Structural Information

Molecular Formula

SMILES

CN1C[C@@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1

InChIKey

WZHJKEUHNJHDLS-QTGUNEKASA-N

Compound name

benzyl N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]carbamate

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]+	404.23326	199.3
[M+Na]+	426.21520	204.7
[M-H]-	402.21870	204.2
[M+NH4]+	421.25980	211.8
[M+K]+	442.18914	198.1
[M+H-H2O]+	386.22324	188.4
[M+HCOO]-	448.22418	213.0
[M+CH3COO]-	462.23983	207.0
[M+Na-2H]-	424.20065	200.5
[M]+	403.22543	199.8
[M]-	403.22653	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.23326

199.3

[M+Na]+

426.21520

204.7

[M-H]-

402.21870

204.2

[M+NH4]+

421.25980

211.8

[M+K]+

442.18914

198.1

[M+H-H2O]+

386.22324

188.4

[M+HCOO]-

448.22418

213.0

[M+CH3COO]-

462.23983

207.0

[M+Na-2H]-

424.20065

200.5

[M]+

403.22543

199.8

[M]-

403.22653

199.8

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

Metergoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe