CID 502613

2-hydroxy-3-(9-hydroxyheptadecyl)naphthalene-1,4-dione

Structural Information

Molecular Formula
C27H40O4
SMILES
CCCCCCCCC(CCCCCCCCC1=C(C2=CC=CC=C2C(=O)C1=O)O)O
InChI
InChI=1S/C27H40O4/c1-2-3-4-5-8-11-16-21(28)17-12-9-6-7-10-13-20-24-25(29)22-18-14-15-19-23(22)26(30)27(24)31/h14-15,18-19,21,28-29H,2-13,16-17,20H2,1H3
InChIKey
VASPIVLBRDYXGU-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(9-hydroxyheptadecyl)naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.29266 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.29994 211.4
[M+Na]+ 451.28188 213.9
[M-H]- 427.28538 210.9
[M+NH4]+ 446.32648 221.1
[M+K]+ 467.25582 207.3
[M+H-H2O]+ 411.28992 203.1
[M+HCOO]- 473.29086 225.1
[M+CH3COO]- 487.30651 230.1
[M+Na-2H]- 449.26733 207.4
[M]+ 428.29211 216.4
[M]- 428.29321 216.4
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.