CID 52925694

Ps(20:2(11z,14z)/22:0)

Structural Information

Molecular Formula
C48H90NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C48H90NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,44-45H,3-11,13,15-17,19,21-43,49H2,1-2H3,(H,52,53)(H,54,55)/b14-12-,20-18-/t44-,45+/m1/s1
InChIKey
PSHVXELINHKVSO-GEMCBRQDSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

871.63025 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 872.63753 303.8
[M+Na]+ 894.61947 306.4
[M+NH4]+ 889.66407 310.3
[M+K]+ 910.59341 309.1
[M-H]- 870.62297 296.3
[M+Na-2H]- 892.60492 302.2
[M]+ 871.62970 303.5
[M]- 871.63080 303.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.