CID 174431

Einecs 286-454-2

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

284
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 240.5
[M+Na]+ 557.38122 224.5
[M-H]- 533.38472 213.6
[M+NH4]+ 552.42582 222.6
[M+K]+ 573.35516 236.2
[M+H-H2O]+ 517.38926 232.4
[M+HCOO]- 579.39020 232.0
[M+CH3COO]- 593.40585 249.6
[M+Na-2H]- 555.36667 234.4
[M]+ 534.39145 221.4
[M]- 534.39255 221.4
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