CID 9681

Methysergide

Structural Information

Molecular Formula
C21H27N3O2
SMILES
CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C
InChI
InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1
InChIKey
KPJZHOPZRAFDTN-ZRGWGRIASA-N
Compound name
(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

3005
References

11525
Patents

353.21033 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.21761 186.1
[M+Na]+ 376.19955 197.5
[M+NH4]+ 371.24415 193.6
[M+K]+ 392.17349 192.5
[M-H]- 352.20305 187.6
[M+Na-2H]- 374.18500 187.1
[M]+ 353.20978 187.9
[M]- 353.21088 187.9
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