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]+ 297.159746 170.5
[M+Na]+ 319.141688 178.7
[M-H]- 295.145194 172.0
[M+NH4]+ 314.186293 187.7
[M+K]+ 335.115628 172.9
[M+H-H2O]+ 279.149730 162.4
[M+HCOO]- 341.150671 184.5
[M+CH3COO]- 355.166321 180.6
[M+Na-2H]- 317.127136 173.8
[M]+ 296.15192142 171.5
[M]- 296.15301858 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.