CID 52926193

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

Structural Information

Molecular Formula
C39H72NO9P
SMILES
CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C39H72NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)49-36(34-47-50(44,45)48-35-37(40)39(42)43)33-46-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,30,32,36-37H,3-8,10,12-14,16,18-29,31,33-35,40H2,1-2H3,(H,42,43)(H,44,45)/b11-9-,17-15-,32-30-/t36-,37+/m1/s1
InChIKey
YWVTZBUKNLTRRA-RENZNDBLSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(Z)-hexadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

729.49445 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.50173 271.5
[M+Na]+ 752.48367 274.5
[M-H]- 728.48717 265.8
[M+NH4]+ 747.52827 276.5
[M+K]+ 768.45761 275.4
[M+H-H2O]+ 712.49171 261.1
[M+HCOO]- 774.49265 269.2
[M+CH3COO]- 788.50830 282.8
[M+Na-2H]- 750.46912 251.1
[M]+ 729.49390 267.2
[M]- 729.49500 267.2
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.