CID 9543714

Dg(16:1(9z)/20:0/0:0)

Structural Information

Molecular Formula
C39H74O5
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h14,16,37,40H,3-13,15,17-36H2,1-2H3/b16-14-/t37-/m0/s1
InChIKey
CJEAOBNZIRDIRB-KDKAWYBRSA-N
Compound name
[(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

622.55365 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.56093 267.2
[M+Na]+ 645.54287 267.8
[M+NH4]+ 640.58747 267.8
[M+K]+ 661.51681 268.0
[M-H]- 621.54637 252.2
[M+Na-2H]- 643.52832 265.3
[M]+ 622.55310 263.4
[M]- 622.55420 263.4
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.