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]+ 331.154006 176.5
[M+Na]+ 353.135948 182.7
[M-H]- 329.139454 177.7
[M+NH4]+ 348.180553 190.2
[M+K]+ 369.109888 178.0
[M+H-H2O]+ 313.143990 169.6
[M+HCOO]- 375.144931 193.5
[M+CH3COO]- 389.160581 207.9
[M+Na-2H]- 351.121396 177.0
[M]+ 330.14618142 179.6
[M]- 330.14727858 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.