CID 3470460

6-(heptadecyloxy)-1-hydroxy-2-naphthoic acid

Structural Information

Molecular Formula
C28H42O4
SMILES
CCCCCCCCCCCCCCCCCOC1=CC2=C(C=C1)C(=C(C=C2)C(=O)O)O
InChI
InChI=1S/C28H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-32-24-18-20-25-23(22-24)17-19-26(27(25)29)28(30)31/h17-20,22,29H,2-16,21H2,1H3,(H,30,31)
InChIKey
RGGSYEYHPYDYLU-UHFFFAOYSA-N
Compound name
6-heptadecoxy-1-hydroxynaphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

442.30832 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.31560 216.6
[M+Na]+ 465.29754 218.4
[M-H]- 441.30104 215.9
[M+NH4]+ 460.34214 225.6
[M+K]+ 481.27148 212.0
[M+H-H2O]+ 425.30558 207.6
[M+HCOO]- 487.30652 231.3
[M+CH3COO]- 501.32217 231.9
[M+Na-2H]- 463.28299 213.6
[M]+ 442.30777 223.6
[M]- 442.30887 223.6
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

patents stripe