PubChemLite - Nicergoline (C24H26BrN3O3)

Structural Information

Molecular Formula

SMILES

CN1C[C@@H](C[C@]2([C@H]1CC3=CN(C4=CC=CC2=C34)C)OC)COC(=O)C5=CC(=CN=C5)Br

InChI

InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1

InChIKey

YSEXMKHXIOCEJA-FVFQAYNVSA-N

Compound name

[(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-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]+	484.12303	212.8
[M+Na]+	506.10497	217.2
[M+NH4]+	501.14957	217.7
[M+K]+	522.07891	214.8
[M-H]-	482.10847	214.1
[M+Na-2H]-	504.09042	213.4
[M]+	483.11520	212.9
[M]-	483.11630	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.12303

212.8

[M+Na]+

506.10497

217.2

[M+NH4]+

501.14957

217.7

[M+K]+

522.07891

214.8

[M-H]-

482.10847

214.1

[M+Na-2H]-

504.09042

213.4

[M]+

483.11520

212.9

[M]-

483.11630

212.9

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

Nicergoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe