CID 56841679

9,10-didehydro-n,6-dimethylergoline-8beta-carboxamide

Structural Information

Molecular Formula
C17H19N3O
SMILES
CNC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C
InChI
InChI=1S/C17H19N3O/c1-18-17(21)11-6-13-12-4-3-5-14-16(12)10(8-19-14)7-15(13)20(2)9-11/h3-6,8,11,15,19H,7,9H2,1-2H3,(H,18,21)/t11-,15-/m1/s1
InChIKey
NINBUXQQTOVMAB-IAQYHMDHSA-N
Compound name
(6aR,9R)-N,7-dimethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

281.1528 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.160076 165.2
[M+Na]+ 304.142018 173.3
[M-H]- 280.145524 166.9
[M+NH4]+ 299.186623 183.0
[M+K]+ 320.115958 167.2
[M+H-H2O]+ 264.150060 157.4
[M+HCOO]- 326.151001 180.6
[M+CH3COO]- 340.166651 175.6
[M+Na-2H]- 302.127466 169.9
[M]+ 281.15225142 164.1
[M]- 281.15334858 164.1
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

patents stripe