CID 52925855

Ps(22:1(11z)/20:1(11z))

Structural Information

Molecular Formula
C48H90NO10P
SMILES
CCCCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C48H90NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h18,20-22,44-45H,3-17,19,23-43,49H2,1-2H3,(H,52,53)(H,54,55)/b20-18-,22-21-/t44-,45+/m1/s1
InChIKey
LIGOWMYKNFJBSJ-VCDRVBDDSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(Z)-docos-11-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

871.63025 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 872.63753 303.0
[M+Na]+ 894.61947 304.5
[M-H]- 870.62297 296.0
[M+NH4]+ 889.66407 310.3
[M+K]+ 910.59341 309.5
[M+H-H2O]+ 854.62751 292.5
[M+HCOO]- 916.62845 294.6
[M+CH3COO]- 930.64410 308.2
[M+Na-2H]- 892.60492 279.5
[M]+ 871.62970 301.2
[M]- 871.63080 301.2
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.