CID 52924357

Pe(18:2(9z,12z)/14:1(9z))

Structural Information

Molecular Formula
C37H68NO8P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C37H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h10-13,16-17,35H,3-9,14-15,18-34,38H2,1-2H3,(H,41,42)/b12-10-,13-11-,17-16-/t35-/m1/s1
InChIKey
KNKLCYXFITTYGQ-CTBOXKONSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

685.46826 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.47554 264.8
[M+Na]+ 708.45748 269.3
[M-H]- 684.46098 258.4
[M+NH4]+ 703.50208 269.9
[M+K]+ 724.43142 268.7
[M+H-H2O]+ 668.46552 255.1
[M+HCOO]- 730.46646 267.6
[M+CH3COO]- 744.48211 276.5
[M+Na-2H]- 706.44293 245.6
[M]+ 685.46771 260.6
[M]- 685.46881 260.6
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.