CID 10155149

2-oxo-3-hydroxy-lysergide

Structural Information

Molecular Formula
C20H25N3O3
SMILES
CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3(C4=C(C2=C1)C=CC=C4NC3=O)O)C
InChI
InChI=1S/C20H25N3O3/c1-4-23(5-2)18(24)12-9-14-13-7-6-8-15-17(13)20(26,19(25)21-15)10-16(14)22(3)11-12/h6-9,12,16,26H,4-5,10-11H2,1-3H3,(H,21,25)/t12-,16-,20?/m1/s1
InChIKey
YSZSHHCNLVHCNV-VRORWYBRSA-N
Compound name
(6aR,9R)-N,N-diethyl-5a-hydroxy-7-methyl-5-oxo-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

35
Patents

355.1896 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.19688 185.6
[M+Na]+ 378.17882 191.7
[M-H]- 354.18232 186.4
[M+NH4]+ 373.22342 201.9
[M+K]+ 394.15276 187.0
[M+H-H2O]+ 338.18686 177.9
[M+HCOO]- 400.18780 196.2
[M+CH3COO]- 414.20345 219.1
[M+Na-2H]- 376.16427 186.5
[M]+ 355.18905 184.8
[M]- 355.19015 184.8
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