CID 5274122

Lysergol-o-acetate

Structural Information

Molecular Formula
C18H20N2O2
SMILES
CC(=O)OC[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=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/h3-6,8,12,17,19H,7,9-10H2,1-2H3/t12-,17-/m1/s1
InChIKey
ZCBQTUMYEASIIQ-SJKOYZFVSA-N
Compound name
[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

296.15247 Da
Monoisotopic Mass

2.7
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

literature stripe

Patent stripe

patents stripe