CID 53477990

Diacylglycerol(14:1n5/20:4n3)

Structural Information

Molecular Formula
C37H62O5
SMILES
CCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C37H62O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,35,38H,3-4,6,8-9,14-15,18,21-34H2,1-2H3/b7-5-,12-10-,13-11-,17-16-,20-19-/t35-/m0/s1
InChIKey
NYQIPTKLAVMMTM-GVVBUXEXSA-N
Compound name
[(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

586.4597 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.46698 251.1
[M+Na]+ 609.44892 253.7
[M+NH4]+ 604.49352 251.6
[M+K]+ 625.42286 253.2
[M-H]- 585.45242 239.8
[M+Na-2H]- 607.43437 251.6
[M]+ 586.45915 248.5
[M]- 586.46025 248.5
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.