CID 52924201

Pe(15:1(9z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C40H68NO8P
SMILES
CCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C40H68NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,25,27,38H,3-4,6,8-10,15-16,19,22-24,26,28-37,41H2,1-2H3,(H,44,45)/b7-5-,13-11-,14-12-,18-17-,21-20-,27-25-/t38-/m1/s1
InChIKey
SQWQAYMMJJXBGH-GBTHTAKPSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

721.46826 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.47554 269.0
[M+Na]+ 744.45748 274.8
[M-H]- 720.46098 264.0
[M+NH4]+ 739.50208 275.1
[M+K]+ 760.43142 274.1
[M+H-H2O]+ 704.46552 259.2
[M+HCOO]- 766.46646 273.2
[M+CH3COO]- 780.48211 280.9
[M+Na-2H]- 742.44293 250.2
[M]+ 721.46771 264.4
[M]- 721.46881 264.4
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.