PubChemLite - Ergoline-8-methanol, 1-(1,1-dimethylethyl)-10-methoxy-6-methyl-, 5-bromo-3-pyridinecarboxylate(ester), (8-beta)- (C27H32BrN3O3)

Structural Information

Molecular Formula

SMILES

CCCCN1C=C2C[C@@H]3[C@](C[C@H](CN3C)COC(=O)C4=CC(=CN=C4)Br)(C5=C2C1=CC=C5)OC

InChI

InChI=1S/C27H32BrN3O3/c1-4-5-9-31-16-20-11-24-27(33-3,22-7-6-8-23(31)25(20)22)12-18(15-30(24)2)17-34-26(32)19-10-21(28)14-29-13-19/h6-8,10,13-14,16,18,24H,4-5,9,11-12,15,17H2,1-3H3/t18-,24-,27+/m1/s1

InChIKey

TZNIJGYHPKDIBS-NQTLKNRLSA-N

Compound name

[(6aR,9R,10aS)-4-butyl-10a-methoxy-7-methyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate

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]+	526.16998	223.9
[M+Na]+	548.15192	232.8
[M-H]-	524.15542	230.0
[M+NH4]+	543.19652	236.4
[M+K]+	564.12586	220.5
[M+H-H2O]+	508.15996	219.4
[M+HCOO]-	570.16090	232.7
[M+CH3COO]-	584.17655	231.9
[M+Na-2H]-	546.13737	224.2
[M]+	525.16215	246.3
[M]-	525.16325	246.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.16998

223.9

[M+Na]+

548.15192

232.8

[M-H]-

524.15542

230.0

[M+NH4]+

543.19652

236.4

[M+K]+

564.12586

220.5

[M+H-H2O]+

508.15996

219.4

[M+HCOO]-

570.16090

232.7

[M+CH3COO]-

584.17655

231.9

[M+Na-2H]-

546.13737

224.2

[M]+

525.16215

246.3

[M]-

525.16325

246.3

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

Ergoline-8-methanol, 1-(1,1-dimethylethyl)-10-methoxy-6-methyl-, 5-bromo-3-pyridinecarboxylate(ester), (8-beta)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe