CID 131823377

Ps(16:0/20:4(8z,11z,14z,17z))

Structural Information

Molecular Formula
C42H74NO10P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,38-39H,3-4,6,8-10,12,14-16,19,21,23-37,43H2,1-2H3,(H,46,47)(H,48,49)/b7-5-,13-11-,18-17-,22-20-/t38-,39+/m1/s1
InChIKey
FNOBGXQUVKEMEE-CYMGRIFWSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

783.505 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.51228 280.6
[M+Na]+ 806.49422 284.3
[M-H]- 782.49772 277.6
[M+NH4]+ 801.53882 288.6
[M+K]+ 822.46816 285.9
[M+H-H2O]+ 766.50226 270.8
[M+HCOO]- 828.50320 276.3
[M+CH3COO]- 842.51885 290.7
[M+Na-2H]- 804.47967 260.3
[M]+ 783.50445 277.5
[M]- 783.50555 277.5
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.