CID 174431

85238-64-8

Structural Information

Molecular Formula
C32H54O6
SMILES
CCCCCCOC(=O)CCCC(C)(C)C1=CC(=C(C=C1O)C(C)(C)CCCC(=O)OCCCCCC)O
InChI
InChI=1S/C32H54O6/c1-7-9-11-13-21-37-29(35)17-15-19-31(3,4)25-23-28(34)26(24-27(25)33)32(5,6)20-16-18-30(36)38-22-14-12-10-8-2/h23-24,33-34H,7-22H2,1-6H3
InChIKey
ZJTCHWNYUAHHDJ-UHFFFAOYSA-N
Compound name
hexyl 5-[4-(6-hexoxy-2-methyl-6-oxohexan-2-yl)-2,5-dihydroxyphenyl]-5-methylhexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

267
Patents

534.392 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.39928 238.3
[M+Na]+ 557.38122 232.4
[M+NH4]+ 552.42582 232.0
[M+K]+ 573.35516 228.6
[M-H]- 533.38472 220.6
[M+Na-2H]- 555.36667 235.8
[M]+ 534.39145 228.4
[M]- 534.39255 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