CID 131819800

Ps(20:0/20:3(5z,8z,11z))

Structural Information

Molecular Formula
C46H84NO10P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
InChI
InChI=1S/C46H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,24,26,30,32,42-43H,3-17,19,21-23,25,27-29,31,33-41,47H2,1-2H3,(H,50,51)(H,52,53)/b20-18-,26-24-,32-30-/t42-,43+/m1/s1
InChIKey
POHHDUBFCYVCKU-XCQRDITMSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-icosanoyloxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

841.5833 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.59058 295.3
[M+Na]+ 864.57252 298.7
[M+NH4]+ 859.61712 301.9
[M+K]+ 880.54646 300.8
[M-H]- 840.57602 289.3
[M+Na-2H]- 862.55797 294.8
[M]+ 841.58275 295.5
[M]- 841.58385 295.5
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.