CID 53477998

Dg(36:7)

Structural Information

Molecular Formula
C39H62O5
SMILES
CCCC/C=C\CCCCCCCC(=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/C39H62O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22,24,28,30,37,40H,3-4,6,8-9,14-15,18,21,23,25-27,29,31-36H2,1-2H3/b7-5-,12-10-,13-11-,17-16-,20-19-,24-22-,30-28-/t37-/m0/s1
InChIKey
LKMPWHWTIZCBBZ-QOFYDNJOSA-N
Compound name
[(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

610.4597 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.46698 253.3
[M+Na]+ 633.44892 256.7
[M+NH4]+ 628.49352 253.8
[M+K]+ 649.42286 256.4
[M-H]- 609.45242 242.9
[M+Na-2H]- 631.43437 254.2
[M]+ 610.45915 251.2
[M]- 610.46025 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.