PubChemLite - 1-(t-butyl)-10-methoxy-6-methyl-8-beta-(1-oxo-2-cyclopenten-3-yloxymethyl)ergoline (C26H34N2O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)N1C=C2C[C@@H]3C(C[C@H](CN3C)COC4=CC(=O)CC4)(C5=C2C1=CC=C5)OC

InChI

InChI=1S/C26H34N2O3/c1-25(2,3)28-15-18-11-23-26(30-5,21-7-6-8-22(28)24(18)21)13-17(14-27(23)4)16-31-20-10-9-19(29)12-20/h6-8,12,15,17,23H,9-11,13-14,16H2,1-5H3/t17-,23-,26?/m1/s1

InChIKey

QCALDAVQGVOCOV-ALKJAXCESA-N

Compound name

3-[[(6aR,9R)-4-tert-butyl-10a-methoxy-7-methyl-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]+	423.26424	208.8
[M+Na]+	445.24618	216.0
[M-H]-	421.24968	214.5
[M+NH4]+	440.29078	225.3
[M+K]+	461.22012	210.4
[M+H-H2O]+	405.25422	200.2
[M+HCOO]-	467.25516	220.0
[M+CH3COO]-	481.27081	217.1
[M+Na-2H]-	443.23163	207.5
[M]+	422.25641	212.2
[M]-	422.25751	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.26424

208.8

[M+Na]+

445.24618

216.0

[M-H]-

421.24968

214.5

[M+NH4]+

440.29078

225.3

[M+K]+

461.22012

210.4

[M+H-H2O]+

405.25422

200.2

[M+HCOO]-

467.25516

220.0

[M+CH3COO]-

481.27081

217.1

[M+Na-2H]-

443.23163

207.5

[M]+

422.25641

212.2

[M]-

422.25751

212.2

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

1-(t-butyl)-10-methoxy-6-methyl-8-beta-(1-oxo-2-cyclopenten-3-yloxymethyl)ergoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe