CID 56936343

Dg(35:5)

Structural Information

Molecular Formula
C38H64O5
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C38H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,36,39H,3-4,6,8-10,12,14-15,18,21,24-35H2,1-2H3/b7-5-,13-11-,17-16-,20-19-,23-22-/t36-/m0/s1
InChIKey
UOMKVZCOOUOPCG-JBMWSKGXSA-N
Compound name
[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.4754 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.48268 252.7
[M+Na]+ 623.46462 259.9
[M-H]- 599.46812 241.8
[M+NH4]+ 618.50922 256.2
[M+K]+ 639.43856 259.9
[M+H-H2O]+ 583.47266 252.8
[M+HCOO]- 645.47360 258.0
[M+CH3COO]- 659.48925 260.4
[M+Na-2H]- 621.45007 238.0
[M]+ 600.47485 251.2
[M]- 600.47595 251.2
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.