CID 5274121

Methanol, (8,9-didehydro-6-methylergolin-8-yl)-, acetate (ester)

Structural Information

Molecular Formula
C18H20N2O2
SMILES
CC(=O)OCC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C
InChI
InChI=1S/C18H20N2O2/c1-11(21)22-10-12-6-15-14-4-3-5-16-18(14)13(8-19-16)7-17(15)20(2)9-12/h3-6,8,15,17,19H,7,9-10H2,1-2H3/t15-,17-/m1/s1
InChIKey
MXXXXLYPPRGOGK-NVXWUHKLSA-N
Compound name
[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.15247 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.15975 170.5
[M+Na]+ 319.14169 178.7
[M-H]- 295.14519 172.0
[M+NH4]+ 314.18629 187.7
[M+K]+ 335.11563 172.9
[M+H-H2O]+ 279.14973 162.4
[M+HCOO]- 341.15067 184.5
[M+CH3COO]- 355.16632 180.6
[M+Na-2H]- 317.12714 173.8
[M]+ 296.15192 171.5
[M]- 296.15302 171.5
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.