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]+ 278.10231 159.8
[M+Na]+ 300.08425 167.5
[M-H]- 276.08775 160.0
[M+NH4]+ 295.12885 176.6
[M+K]+ 316.05819 163.3
[M+H-H2O]+ 260.09229 154.5
[M+HCOO]- 322.09323 173.0
[M+CH3COO]- 336.10888 194.1
[M+Na-2H]- 298.06970 160.5
[M]+ 277.09448 157.7
[M]- 277.09558 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.