CID 170007

38134-94-0

Structural Information

Molecular Formula
C29H44O4
SMILES
CCCCCCCCCCCCCCCCCCOC1=CC2=C(C=C1)C(=C(C=C2)C(=O)O)O
InChI
InChI=1S/C29H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-33-25-19-21-26-24(23-25)18-20-27(28(26)30)29(31)32/h18-21,23,30H,2-17,22H2,1H3,(H,31,32)
InChIKey
HZAMBLFVFWGWSW-UHFFFAOYSA-N
Compound name
1-hydroxy-6-octadecoxynaphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

456.32397 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.33125 221.0
[M+Na]+ 479.31319 222.3
[M-H]- 455.31669 220.0
[M+NH4]+ 474.35779 229.4
[M+K]+ 495.28713 215.7
[M+H-H2O]+ 439.32123 211.8
[M+HCOO]- 501.32217 235.3
[M+CH3COO]- 515.33782 234.8
[M+Na-2H]- 477.29864 217.5
[M]+ 456.32342 228.4
[M]- 456.32452 228.4
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