CID 24779548

Ps-nac(18:1/18:1/19:0)

Structural Information

Molecular Formula
C61H114NO11P
SMILES
CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)O
InChI
InChI=1S/C61H114NO11P/c1-4-7-10-13-16-19-22-25-28-31-32-35-38-41-44-47-50-58(63)62-57(61(66)67)55-72-74(68,69)71-54-56(73-60(65)52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)53-70-59(64)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h26-27,29-30,56-57H,4-25,28,31-55H2,1-3H3,(H,62,63)(H,66,67)(H,68,69)/b29-26-,30-27-/t56-,57+/m1/s1
InChIKey
AGDQGBNVGMMQNG-MJBYPJHYSA-N
Compound name
(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-(nonadecanoylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1067.813 Da
Monoisotopic Mass

21.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1068.8203 347.6
[M+Na]+ 1090.8022 347.7
[M-H]- 1066.8057 339.1
[M+NH4]+ 1085.8468 358.6
[M+K]+ 1106.7762 358.2
[M+H-H2O]+ 1050.8103 337.3
[M+HCOO]- 1112.8112 333.3
[M+CH3COO]- 1126.8269 340.0
[M+Na-2H]- 1088.7877 320.3
[M]+ 1067.8125 351.1
[M]- 1067.8135 351.1
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.