CID 57339187

6,8-dimethyl-6,7-didehydroergoline

Structural Information

Molecular Formula
C16H19N2
SMILES
CC1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)[N+](=C1)C
InChI
InChI=1S/C16H19N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8-10,13,15,17H,6-7H2,1-2H3/q+1/t10?,13-,15-/m1/s1
InChIKey
FGVUDRMBAMEJCE-SKNXHYNKSA-N
Compound name
(6aR,10aR)-7,9-dimethyl-4,6,6a,9,10,10a-hexahydroindolo[4,3-fg]quinolin-7-ium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

239.15483 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.16211 156.7
[M+Na]+ 262.14405 165.9
[M-H]- 238.14755 158.8
[M+NH4]+ 257.18865 176.3
[M+K]+ 278.11799 154.1
[M+H-H2O]+ 222.15209 151.6
[M+HCOO]- 284.15303 171.7
[M+CH3COO]- 298.16868 167.9
[M+Na-2H]- 260.12950 164.5
[M]+ 239.15428 154.6
[M]- 239.15538 154.6
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