CID 21692

Paspalic acid

Structural Information

Molecular Formula
C16H16N2O2
SMILES
CN1CC(=C[C@H]2[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/h2-5,7,12,14,17H,6,8H2,1H3,(H,19,20)/t12-,14-/m1/s1
InChIKey
RJNCJTROKRDRBW-TZMCWYRMSA-N
Compound name
(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

33
Patents

268.1212 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.12848 160.5
[M+Na]+ 291.11042 173.8
[M+NH4]+ 286.15502 169.2
[M+K]+ 307.08436 168.8
[M-H]- 267.11392 161.6
[M+Na-2H]- 289.09587 163.1
[M]+ 268.12065 162.7
[M]- 268.12175 162.7
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