CID 146171626

17:0-16:1 dg-d5

Structural Information

Molecular Formula
C36H68O5
SMILES
[2H][C@](C([2H])([2H])O)(C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C36H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(38)40-33-34(32-37)41-36(39)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16,34,37H,3-13,15,17-33H2,1-2H3/b16-14-/t34-/m0/s1/i32D2,33D2,34D
InChIKey
UOALZFQDQCEEMI-SQMSWYLOSA-N
Compound name
[(2S)-1,1,2,3,3-pentadeuterio-2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropyl] heptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.5381 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.54538 245.8
[M+Na]+ 608.52732 249.0
[M-H]- 584.53082 235.0
[M+NH4]+ 603.57192 248.6
[M+K]+ 624.50126 253.1
[M+H-H2O]+ 568.53536 240.4
[M+HCOO]- 630.53630 253.9
[M+CH3COO]- 644.55195 261.2
[M+Na-2H]- 606.51277 229.9
[M]+ 585.53755 249.7
[M]- 585.53865 249.7
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.