CID 220607

572-97-4

Structural Information

Molecular Formula
C29H44O4
SMILES
CCCCCC(CCCCC)(CCCCCCCCC1=C(C2=CC=CC=C2C(=O)C1=O)O)O
InChI
InChI=1S/C29H44O4/c1-3-5-14-20-29(33,21-15-6-4-2)22-16-10-8-7-9-11-19-25-26(30)23-17-12-13-18-24(23)27(31)28(25)32/h12-13,17-18,30,33H,3-11,14-16,19-22H2,1-2H3
InChIKey
ZGDKVXNTDIAIEZ-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(9-hydroxy-9-pentyltetradecyl)naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

456.32397 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.33125 220.6
[M+Na]+ 479.31319 222.8
[M-H]- 455.31669 219.9
[M+NH4]+ 474.35779 229.3
[M+K]+ 495.28713 216.0
[M+H-H2O]+ 439.32123 212.4
[M+HCOO]- 501.32217 233.0
[M+CH3COO]- 515.33782 235.6
[M+Na-2H]- 477.29864 217.9
[M]+ 456.32342 226.5
[M]- 456.32452 226.5
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

patents stripe