CID 146171598

17:0-14:1 dg-d5

Structural Information

Molecular Formula
C34H64O5
SMILES
[2H][C@](C([2H])([2H])O)(C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C34H64O5/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-33(36)38-31-32(30-35)39-34(37)29-27-25-23-21-18-14-12-10-8-6-4-2/h10,12,32,35H,3-9,11,13-31H2,1-2H3/b12-10-/t32-/m0/s1/i30D2,31D2,32D
InChIKey
DLBSJMKJZSHMIY-VXKDWIOASA-N
Compound name
[(2S)-1,1,2,3,3-pentadeuterio-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] heptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.5068 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.51408 239.0
[M+Na]+ 580.49602 242.6
[M-H]- 556.49952 229.0
[M+NH4]+ 575.54062 241.9
[M+K]+ 596.46996 245.8
[M+H-H2O]+ 540.50406 233.8
[M+HCOO]- 602.50500 247.9
[M+CH3COO]- 616.52065 255.6
[M+Na-2H]- 578.48147 224.0
[M]+ 557.50625 243.0
[M]- 557.50735 243.0
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.