CID 139594552

Akm-15

Structural Information

Molecular Formula
C16H16O5
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CCCCCC(=O)O)O
InChI
InChI=1S/C16H16O5/c17-13(18)9-3-1-2-8-12-14(19)10-6-4-5-7-11(10)15(20)16(12)21/h4-7,19H,1-3,8-9H2,(H,17,18)
InChIKey
FDSAPUNBKBESAH-UHFFFAOYSA-N
Compound name
6-(1-hydroxy-3,4-dioxonaphthalen-2-yl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

288.09976 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.10704 162.6
[M+Na]+ 311.08898 170.3
[M-H]- 287.09248 164.5
[M+NH4]+ 306.13358 178.2
[M+K]+ 327.06292 166.2
[M+H-H2O]+ 271.09702 156.4
[M+HCOO]- 333.09796 180.7
[M+CH3COO]- 347.11361 199.0
[M+Na-2H]- 309.07443 164.8
[M]+ 288.09921 164.7
[M]- 288.10031 164.7
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

No patent data available for this compound.