PubChemLite - Cabergoline (C26H37N5O2)

Structural Information

Molecular Formula

SMILES

CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)CC=C

InChI

InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1

InChIKey

KORNTPPJEAJQIU-KJXAQDMKSA-N

Compound name

(6aR,9R,10aR)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

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]+	452.30202	212.6
[M+Na]+	474.28396	213.6
[M-H]-	450.28746	214.6
[M+NH4]+	469.32856	223.1
[M+K]+	490.25790	209.4
[M+H-H2O]+	434.29200	202.7
[M+HCOO]-	496.29294	225.6
[M+CH3COO]-	510.30859	248.0
[M+Na-2H]-	472.26941	211.1
[M]+	451.29419	213.1
[M]-	451.29529	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.30202

212.6

[M+Na]+

474.28396

213.6

[M-H]-

450.28746

214.6

[M+NH4]+

469.32856

223.1

[M+K]+

490.25790

209.4

[M+H-H2O]+

434.29200

202.7

[M+HCOO]-

496.29294

225.6

[M+CH3COO]-

510.30859

248.0

[M+Na-2H]-

472.26941

211.1

[M]+

451.29419

213.1

[M]-

451.29529

213.1

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

Cabergoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe