CID 53478384

Diacylglycerol(22:1/15:0)

Structural Information

Molecular Formula
C40H76O5
SMILES
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C40H76O5/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/h17-18,38,41H,3-16,19-37H2,1-2H3/b18-17-/t38-/m0/s1
InChIKey
TWOUHMRUDBHXRS-WXMDSKLTSA-N
Compound name
[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

636.5693 Da
Monoisotopic Mass

15.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.57658 270.5
[M+Na]+ 659.55852 271.0
[M+NH4]+ 654.60312 271.1
[M+K]+ 675.53246 271.5
[M-H]- 635.56202 255.2
[M+Na-2H]- 657.54397 268.3
[M]+ 636.56875 266.6
[M]- 636.56985 266.6
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.