CID 6473750

13-hydroxytridecyl (e)-11-oxo-2-pentyl-undec-3-enoate

Structural Information

Molecular Formula
C29H54O4
SMILES
CCCCCC(/C=C/CCCCCCC=O)C(=O)OCCCCCCCCCCCCCO
InChI
InChI=1S/C29H54O4/c1-2-3-18-23-28(24-19-14-10-9-12-16-21-26-31)29(32)33-27-22-17-13-8-6-4-5-7-11-15-20-25-30/h19,24,26,28,30H,2-18,20-23,25,27H2,1H3/b24-19+
InChIKey
IPRCCIJZZMDMFN-LYBHJNIJSA-N
Compound name
13-hydroxytridecyl (E)-11-oxo-2-pentylundec-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.40222 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.40950 227.2
[M+Na]+ 489.39144 233.5
[M-H]- 465.39494 214.2
[M+NH4]+ 484.43604 227.3
[M+K]+ 505.36538 231.4
[M+H-H2O]+ 449.39948 221.8
[M+HCOO]- 511.40042 234.8
[M+CH3COO]- 525.41607 238.3
[M+Na-2H]- 487.37689 214.1
[M]+ 466.40167 226.9
[M]- 466.40277 226.9
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.