CID 56936321

Dg(12:0/22:6(4z,7z,10z,13z,16z,19z)/0:0)[iso2]

Structural Information

Molecular Formula
C37H60O5
SMILES
CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C37H60O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,26,28,35,38H,3-4,6,8-10,12,14,17,20,23-25,27,29-34H2,1-2H3/b7-5-,13-11-,16-15-,19-18-,22-21-,28-26-/t35-/m0/s1
InChIKey
YMDAKYHPHHIDDO-QZXJYXSHSA-N
Compound name
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.4441 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.45138 247.5
[M+Na]+ 607.43332 255.5
[M-H]- 583.43682 237.8
[M+NH4]+ 602.47792 251.4
[M+K]+ 623.40726 254.6
[M+H-H2O]+ 567.44136 247.8
[M+HCOO]- 629.44230 254.0
[M+CH3COO]- 643.45795 256.3
[M+Na-2H]- 605.41877 233.7
[M]+ 584.44355 245.8
[M]- 584.44465 245.8
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.