CID 496889

Nsc701982

Structural Information

Molecular Formula
C14H15NO5
SMILES
C1C(C(C(C2N1C(=O)C3=CC=CC=C23)CC(=O)O)O)O
InChI
InChI=1S/C14H15NO5/c16-10-6-15-12(9(13(10)19)5-11(17)18)7-3-1-2-4-8(7)14(15)20/h1-4,9-10,12-13,16,19H,5-6H2,(H,17,18)
InChIKey
YHXBPVSAPMNQKR-UHFFFAOYSA-N
Compound name
2-(2,3-dihydroxy-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.09503 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.102306 159.8
[M+Na]+ 300.084248 167.5
[M-H]- 276.087754 160.0
[M+NH4]+ 295.128853 176.6
[M+K]+ 316.058188 163.3
[M+H-H2O]+ 260.092290 154.5
[M+HCOO]- 322.093231 173.0
[M+CH3COO]- 336.108881 194.1
[M+Na-2H]- 298.069696 160.5
[M]+ 277.09448142 157.7
[M]- 277.09557858 157.7
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.