CID 9543791

Dg(16:1/22:3/0:0)[iso2]

Structural Information

Molecular Formula
C41H72O5
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,20-21,39,42H,3-10,12,15,19,22-38H2,1-2H3/b13-11-,16-14-,18-17-,21-20-/t39-/m0/s1
InChIKey
SKEUOCJBUBKVAO-DTRCXHFGSA-N
Compound name
[(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.53796 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.54524 264.6
[M+Na]+ 667.52718 270.7
[M-H]- 643.53068 251.8
[M+NH4]+ 662.57178 267.7
[M+K]+ 683.50112 272.5
[M+H-H2O]+ 627.53522 264.4
[M+HCOO]- 689.53616 267.9
[M+CH3COO]- 703.55181 269.9
[M+Na-2H]- 665.51263 248.1
[M]+ 644.53741 263.3
[M]- 644.53851 263.3
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.