CID 459737

Hydroxy-methyl-oxo-[?]carboxylic acid

Structural Information

Molecular Formula
C18H11NO4
SMILES
CN1C2=CC=CC3=C2C(=C(C1=O)C(=O)O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C18H11NO4/c1-19-12-8-4-7-11-13(12)14(15(17(19)21)18(22)23)9-5-2-3-6-10(9)16(11)20/h2-8H,1H3,(H,22,23)
InChIKey
OYLJTVQURWFJEG-UHFFFAOYSA-N
Compound name
14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.06882 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.07610 166.4
[M+Na]+ 328.05804 177.5
[M-H]- 304.06154 170.4
[M+NH4]+ 323.10264 182.8
[M+K]+ 344.03198 172.3
[M+H-H2O]+ 288.06608 158.3
[M+HCOO]- 350.06702 182.8
[M+CH3COO]- 364.08267 178.1
[M+Na-2H]- 326.04349 172.9
[M]+ 305.06827 169.9
[M]- 305.06937 169.9
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.