CID 4191963

77634-56-1

Structural Information

Molecular Formula
C19H22O5
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CCCCCCCCC(=O)O)O
InChI
InChI=1S/C19H22O5/c20-16(21)12-6-4-2-1-3-5-11-15-17(22)13-9-7-8-10-14(13)18(23)19(15)24/h7-10,22H,1-6,11-12H2,(H,20,21)
InChIKey
PJGPHEMHXMNNGV-UHFFFAOYSA-N
Compound name
9-(1-hydroxy-3,4-dioxonaphthalen-2-yl)nonanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.14673 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15401 176.5
[M+Na]+ 353.13595 182.7
[M-H]- 329.13945 177.7
[M+NH4]+ 348.18055 190.2
[M+K]+ 369.10989 178.0
[M+H-H2O]+ 313.14399 169.6
[M+HCOO]- 375.14493 193.5
[M+CH3COO]- 389.16058 207.9
[M+Na-2H]- 351.12140 177.0
[M]+ 330.14618 179.6
[M]- 330.14728 179.6
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.