PubChemLite - 6-norcabergoline (C23H33N5O2)

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)NC1

InChI

InChI=1S/C23H33N5O2/c1-4-24-23(30)28(10-6-9-27(2)3)22(29)16-11-18-17-7-5-8-19-21(17)15(13-25-19)12-20(18)26-14-16/h5,7-8,13,16,18,20,25-26H,4,6,9-12,14H2,1-3H3,(H,24,30)/t16-,18-,20-/m1/s1

InChIKey

XOLPCQSBSDIBGB-YVWKXTFCSA-N

Compound name

(6aR,9R,10aR)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-4,6,6a,7,8,9,10,10a-octahydroindolo[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]+	412.27071	198.3
[M+Na]+	434.25265	199.2
[M-H]-	410.25615	199.3
[M+NH4]+	429.29725	209.7
[M+K]+	450.22659	195.5
[M+H-H2O]+	394.26069	189.0
[M+HCOO]-	456.26163	210.9
[M+CH3COO]-	470.27728	236.5
[M+Na-2H]-	432.23810	198.9
[M]+	411.26288	196.5
[M]-	411.26398	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.27071

198.3

[M+Na]+

434.25265

199.2

[M-H]-

410.25615

199.3

[M+NH4]+

429.29725

209.7

[M+K]+

450.22659

195.5

[M+H-H2O]+

394.26069

189.0

[M+HCOO]-

456.26163

210.9

[M+CH3COO]-

470.27728

236.5

[M+Na-2H]-

432.23810

198.9

[M]+

411.26288

196.5

[M]-

411.26398

196.5

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

6-norcabergoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe