CID 52925050

Pe(p-16:0/17:2(9z,12z))

Structural Information

Molecular Formula
C38H72NO7P
SMILES
CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C38H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(40)46-37(36-45-47(41,42)44-34-32-39)35-43-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,30,33,37H,3-8,10,12-14,16,18-29,31-32,34-36,39H2,1-2H3,(H,41,42)/b11-9-,17-15-,33-30-/t37-/m1/s1
InChIKey
AYUJKXIJCWGKJO-IDPOGNRSSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

685.50464 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.51192 267.3
[M+Na]+ 708.49386 271.0
[M-H]- 684.49736 257.5
[M+NH4]+ 703.53846 269.7
[M+K]+ 724.46780 270.9
[M+H-H2O]+ 668.50190 256.7
[M+HCOO]- 730.50284 271.3
[M+CH3COO]- 744.51849 278.1
[M+Na-2H]- 706.47931 247.0
[M]+ 685.50409 262.5
[M]- 685.50519 262.5
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.