CID 110524

Dtxsid40887453

Structural Information

Molecular Formula
C33H60O4
SMILES
CCCCCCC1C=CC(CC1C(=O)OCCCCCC)CCCCCCCC(=O)OCCCCCC
InChI
InChI=1S/C33H60O4/c1-4-7-10-17-22-30-25-24-29(28-31(30)33(35)37-27-20-12-9-6-3)21-16-14-13-15-18-23-32(34)36-26-19-11-8-5-2/h24-25,29-31H,4-23,26-28H2,1-3H3
InChIKey
AHUNJRSFXWDEES-UHFFFAOYSA-N
Compound name
hexyl 5-(8-hexoxy-8-oxooctyl)-2-hexylcyclohex-3-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.44916 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.45644 244.3
[M+Na]+ 543.43838 241.2
[M-H]- 519.44188 243.1
[M+NH4]+ 538.48298 237.7
[M+K]+ 559.41232 235.9
[M+H-H2O]+ 503.44642 234.4
[M+HCOO]- 565.44736 248.6
[M+CH3COO]- 579.46301 251.9
[M+Na-2H]- 541.42383 234.2
[M]+ 520.44861 253.8
[M]- 520.44971 253.8
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

No patent data available for this compound.