CID 3070832

6-allyldihydronorisolysergic acid

Structural Information

Molecular Formula
C18H20N2O2
SMILES
C=CCN1C[C@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)O
InChI
InChI=1S/C18H20N2O2/c1-2-6-20-10-12(18(21)22)7-14-13-4-3-5-15-17(13)11(9-19-15)8-16(14)20/h2-5,9,12,14,16,19H,1,6-8,10H2,(H,21,22)/t12-,14?,16+/m0/s1
InChIKey
YAICYXFUKKMAKO-RAAOQPIXSA-N
Compound name
(6aR,9S)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

20
Patents

296.15247 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.15975 170.2
[M+Na]+ 319.14169 177.3
[M-H]- 295.14519 169.9
[M+NH4]+ 314.18629 186.6
[M+K]+ 335.11563 170.3
[M+H-H2O]+ 279.14973 162.6
[M+HCOO]- 341.15067 181.5
[M+CH3COO]- 355.16632 179.2
[M+Na-2H]- 317.12714 172.3
[M]+ 296.15192 167.6
[M]- 296.15302 167.6
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.