CID 502615

2-hydroxy-3-(11-hydroxynonadecyl)naphthalene-1,4-dione

Structural Information

Molecular Formula
C29H44O4
SMILES
CCCCCCCCC(CCCCCCCCCCC1=C(C2=CC=CC=C2C(=O)C1=O)O)O
InChI
InChI=1S/C29H44O4/c1-2-3-4-5-10-13-18-23(30)19-14-11-8-6-7-9-12-15-22-26-27(31)24-20-16-17-21-25(24)28(32)29(26)33/h16-17,20-21,23,30-31H,2-15,18-19,22H2,1H3
InChIKey
WJHMFLCJDPBMFS-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(11-hydroxynonadecyl)naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.32397 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.33125 220.2
[M+Na]+ 479.31319 221.8
[M-H]- 455.31669 219.2
[M+NH4]+ 474.35779 228.7
[M+K]+ 495.28713 214.8
[M+H-H2O]+ 439.32123 211.5
[M+HCOO]- 501.32217 233.2
[M+CH3COO]- 515.33782 235.9
[M+Na-2H]- 477.29864 215.2
[M]+ 456.32342 225.9
[M]- 456.32452 225.9
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.