CID 28693

Metergoline

Structural Information

Molecular Formula
C25H29N3O2
SMILES
CN1C[C@@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1
InChIKey
WZHJKEUHNJHDLS-QTGUNEKASA-N
Compound name
benzyl N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

721
References

4100
Patents

403.22598 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.23326 199.8
[M+Na]+ 426.21520 213.4
[M+NH4]+ 421.25980 208.3
[M+K]+ 442.18914 206.0
[M-H]- 402.21870 204.6
[M+Na-2H]- 424.20065 203.8
[M]+ 403.22543 203.1
[M]- 403.22653 203.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe