CID 52926236

Ps(p-18:0/22:2(13z,16z))

Structural Information

Molecular Formula
C46H86NO9P
SMILES
CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C46H86NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(48)56-43(41-54-57(51,52)55-42-44(47)46(49)50)40-53-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,37,39,43-44H,3-10,12,14-16,18,20-36,38,40-42,47H2,1-2H3,(H,49,50)(H,51,52)/b13-11-,19-17-,39-37-/t43-,44+/m1/s1
InChIKey
SJPGJRXTKZRWPH-DXEVVIGZSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

827.604 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.61128 293.4
[M+Na]+ 850.59322 295.2
[M-H]- 826.59672 285.1
[M+NH4]+ 845.63782 298.4
[M+K]+ 866.56716 299.0
[M+H-H2O]+ 810.60126 282.4
[M+HCOO]- 872.60220 288.4
[M+CH3COO]- 886.61785 301.1
[M+Na-2H]- 848.57867 270.4
[M]+ 827.60345 290.0
[M]- 827.60455 290.0
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

patents stripe