CID 53478433

Diacylglycerol(22:4/15:0)

Structural Information

Molecular Formula
C40H70O5
SMILES
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C40H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-39(42)44-37-38(36-41)45-40(43)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,23,25,38,41H,3-10,12,14-16,19,22,24,26-37H2,1-2H3/b13-11-,18-17-,21-20-,25-23-/t38-/m0/s1
InChIKey
YOALJBLITWFXRW-WEDIAHCFSA-N
Compound name
[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

630.52234 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.52962 263.7
[M+Na]+ 653.51156 265.6
[M+NH4]+ 648.55616 264.2
[M+K]+ 669.48550 265.7
[M-H]- 629.51506 250.6
[M+Na-2H]- 651.49701 262.8
[M]+ 630.52179 260.6
[M]- 630.52289 260.6
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.