CID 12727280

6-methyl-ergoline-8-carboxylic acid methyl ester

Structural Information

Molecular Formula
C17H20N2O2
SMILES
CN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)OC
InChI
InChI=1S/C17H20N2O2/c1-19-9-11(17(20)21-2)6-13-12-4-3-5-14-16(12)10(8-18-14)7-15(13)19/h3-5,8,11,13,15,18H,6-7,9H2,1-2H3/t11-,13-,15-/m1/s1
InChIKey
OSKZYLPFYNARRX-UXIGCNINSA-N
Compound name
methyl (6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

284.15247 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.15975 166.9
[M+Na]+ 307.14169 174.6
[M-H]- 283.14519 168.1
[M+NH4]+ 302.18629 184.6
[M+K]+ 323.11563 169.2
[M+H-H2O]+ 267.14973 159.0
[M+HCOO]- 329.15067 179.8
[M+CH3COO]- 343.16632 177.0
[M+Na-2H]- 305.12714 169.8
[M]+ 284.15192 166.2
[M]- 284.15302 166.2
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