CID 52924670

Pe(20:5(5z,8z,11z,14z,17z)/16:1(9z))

Structural Information

Molecular Formula
C41H70NO8P
SMILES
CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN
InChI
InChI=1S/C41H70NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20,22,25,27,39H,3-4,6,8-10,12,15,19,21,23-24,26,28-38,42H2,1-2H3,(H,45,46)/b7-5-,13-11-,16-14-,18-17-,22-20-,27-25-/t39-/m1/s1
InChIKey
VYPWZQWJGOEURR-ZTPIRQMOSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

735.4839 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.49118 271.5
[M+Na]+ 758.47312 276.9
[M+NH4]+ 753.51772 276.2
[M+K]+ 774.44706 276.9
[M-H]- 734.47662 265.1
[M+Na-2H]- 756.45857 272.8
[M]+ 735.48335 271.5
[M]- 735.48445 271.5
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.