CID 52925993

Ps(18:0/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C44H76NO10P
SMILES
CCCCCCCCCCCCCCCCCC(=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\C/C=C\C/C=C\CC
InChI
InChI=1S/C44H76NO10P/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/h5,7,11,13,17,19,22,24,28,30,40-41H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,19-17-,24-22-,30-28-/t40-,41+/m1/s1
InChIKey
DERBZMCOPJTRSZ-LRHWHBABSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

809.5207 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.52798 284.6
[M+Na]+ 832.50992 289.0
[M+NH4]+ 827.55452 291.3
[M+K]+ 848.48386 290.6
[M-H]- 808.51342 280.8
[M+Na-2H]- 830.49537 285.6
[M]+ 809.52015 285.5
[M]- 809.52125 285.5
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

patents stripe