CID 6717

Lysergic acid

Structural Information

Molecular Formula
C16H16N2O2
SMILES
CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)O
InChI
InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14-/m1/s1
InChIKey
ZAGRKAFMISFKIO-QMTHXVAHSA-N
Compound name
(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

294
References

7503
Patents

268.1212 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.128476 161.0
[M+Na]+ 291.110418 169.7
[M-H]- 267.113924 161.5
[M+NH4]+ 286.155023 178.7
[M+K]+ 307.084358 163.6
[M+H-H2O]+ 251.118460 153.8
[M+HCOO]- 313.119401 174.3
[M+CH3COO]- 327.135051 171.4
[M+Na-2H]- 289.095866 165.2
[M]+ 268.12065142 159.9
[M]- 268.12174858 159.9
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