CID 131802463

Dg(a-17:0/i-13:0/0:0)

Structural Information

Molecular Formula
C33H64O5
SMILES
CCC(C)CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCC(C)C
InChI
InChI=1S/C33H64O5/c1-5-30(4)24-20-16-12-8-6-7-9-13-17-21-25-32(35)37-28-31(27-34)38-33(36)26-22-18-14-10-11-15-19-23-29(2)3/h29-31,34H,5-28H2,1-4H3/t30?,31-/m0/s1
InChIKey
MRWOEPZDFHMVNH-FLDQDSGZSA-N
Compound name
[(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] 14-methylhexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.4754 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.48268 244.9
[M+Na]+ 563.46462 251.0
[M-H]- 539.46812 235.0
[M+NH4]+ 558.50922 250.2
[M+K]+ 579.43856 252.4
[M+H-H2O]+ 523.47266 246.6
[M+HCOO]- 585.47360 243.2
[M+CH3COO]- 599.48925 254.2
[M+Na-2H]- 561.45007 231.1
[M]+ 540.47485 244.9
[M]- 540.47595 244.9
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

No patent data available for this compound.