CID 52925045

Pe(p-16:0/15:1(9z))

Structural Information

Molecular Formula
C36H70NO7P
SMILES
CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCC
InChI
InChI=1S/C36H70NO7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37)44-36(38)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h12,14,28,31,35H,3-11,13,15-27,29-30,32-34,37H2,1-2H3,(H,39,40)/b14-12-,31-28-/t35-/m1/s1
InChIKey
YGXCGMXZNIDWDO-NKZBRUQTSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (Z)-pentadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

659.489 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.49628 262.9
[M+Na]+ 682.47822 266.3
[M-H]- 658.48172 253.0
[M+NH4]+ 677.52282 264.9
[M+K]+ 698.45216 265.8
[M+H-H2O]+ 642.48626 252.4
[M+HCOO]- 704.48720 266.8
[M+CH3COO]- 718.50285 273.9
[M+Na-2H]- 680.46367 242.8
[M]+ 659.48845 258.1
[M]- 659.48955 258.1
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.