CID 12940526

9,10-dihydrolysergic acid

Structural Information

Molecular Formula
C16H18N2O2
SMILES
CN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)O
InChI
InChI=1S/C16H18N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-4,7,10,12,14,17H,5-6,8H2,1H3,(H,19,20)/t10-,12-,14-/m1/s1
InChIKey
ORBSYPFBZQJNJE-MPKXVKKWSA-N
Compound name
(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

325
Patents

270.13684 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.144116 162.1
[M+Na]+ 293.126058 169.8
[M-H]- 269.129564 162.2
[M+NH4]+ 288.170663 179.7
[M+K]+ 309.099998 163.9
[M+H-H2O]+ 253.134100 154.9
[M+HCOO]- 315.135041 173.9
[M+CH3COO]- 329.150691 172.0
[M+Na-2H]- 291.111506 165.3
[M]+ 270.13629142 159.5
[M]- 270.13738858 159.5
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