1,6-dimethyl-8-((2-cyclopentenone)-3-oxymethyl)-10-methoxyergoline (C23H28N2O3)

Structural Information

Molecular Formula

SMILES

CN1C[C@@H](CC2([C@H]1CC3=CN(C4=CC=CC2=C34)C)OC)COC5=CC(=O)CC5

InChI

InChI=1S/C23H28N2O3/c1-24-13-16-9-21-23(27-3,19-5-4-6-20(24)22(16)19)11-15(12-25(21)2)14-28-18-8-7-17(26)10-18/h4-6,10,13,15,21H,7-9,11-12,14H2,1-3H3/t15-,21-,23?/m1/s1

InChIKey

YBBZKYPNKRHJSA-FLSDUMPPSA-N

Compound name

3-[[(6aR,9R)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methoxy]cyclopent-2-en-1-one

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]+	381.217276	193.2
[M+Na]+	403.199218	201.5
[M-H]-	379.202724	199.2
[M+NH4]+	398.243823	211.3
[M+K]+	419.173158	195.7
[M+H-H2O]+	363.207260	184.2
[M+HCOO]-	425.208201	207.3
[M+CH3COO]-	439.223851	202.8
[M+Na-2H]-	401.184666	192.2
[M]+	380.20945142	196.2
[M]-	380.21054858	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.217276

193.2

[M+Na]+

403.199218

201.5

[M-H]-

379.202724

199.2

[M+NH4]+

398.243823

211.3

[M+K]+

419.173158

195.7

[M+H-H2O]+

363.207260

184.2

[M+HCOO]-

425.208201

207.3

[M+CH3COO]-

439.223851

202.8

[M+Na-2H]-

401.184666

192.2

[M]+

380.20945142

196.2

[M]-

380.21054858

196.2

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

1,6-dimethyl-8-((2-cyclopentenone)-3-oxymethyl)-10-methoxyergoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe