CID 52925498

Ps(18:3(6z,9z,12z)/20:3(8z,11z,14z))

Structural Information

Molecular Formula
C44H74NO10P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-22,24-25,27,40-41H,3-10,15-16,20,23,26,28-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,14-12-,19-17-,21-18-,24-22-,27-25-/t40-,41+/m1/s1
InChIKey
SLLYCZZDLFUSHQ-RXXXEGDISA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

807.505 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.51228 282.5
[M+Na]+ 830.49422 287.4
[M+NH4]+ 825.53882 289.1
[M+K]+ 846.46816 288.8
[M-H]- 806.49772 279.4
[M+Na-2H]- 828.47967 283.9
[M]+ 807.50445 283.6
[M]- 807.50555 283.6
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

patents stripe