CID 52926098

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

Structural Information

Molecular Formula
C39H74NO9P
SMILES
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C39H74NO9P/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/h9,11,15,17,36-37H,3-8,10,12-14,16,18-35,40H2,1-2H3,(H,42,43)(H,44,45)/b11-9-,17-15-/t36-,37+/m1/s1
InChIKey
PYBKSJHXTIWVGG-CBIJSSGGSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.51013 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.51741 273.6
[M+Na]+ 754.49935 276.0
[M-H]- 730.50285 267.1
[M+NH4]+ 749.54395 278.3
[M+K]+ 770.47329 277.3
[M+H-H2O]+ 714.50739 263.2
[M+HCOO]- 776.50833 270.4
[M+CH3COO]- 790.52398 284.0
[M+Na-2H]- 752.48480 252.7
[M]+ 731.50958 269.5
[M]- 731.51068 269.5
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.