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
7
Annotation Hits

3003
References

12701
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 187.6
[M+Na]+ 376.19955 194.0
[M-H]- 352.20305 188.8
[M+NH4]+ 371.24415 202.3
[M+K]+ 392.17349 188.4
[M+H-H2O]+ 336.20759 179.3
[M+HCOO]- 398.20853 200.4
[M+CH3COO]- 412.22418 196.0
[M+Na-2H]- 374.18500 188.4
[M]+ 353.20978 188.8
[M]- 353.21088 188.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.