CID 52925773

Ps(20:5(5z,8z,11z,14z,17z)/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C44H68NO10P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C44H68NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,40-41H,3-4,9-10,15-16,20,24-25,30-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,23-22-,28-26-,29-27-/t40-,41+/m1/s1
InChIKey
MTOSIZNZORDCPU-RWVPSBCLSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

801.45807 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.46535 278.6
[M+Na]+ 824.44729 285.0
[M-H]- 800.45079 279.0
[M+NH4]+ 819.49189 288.3
[M+K]+ 840.42123 285.0
[M+H-H2O]+ 784.45533 268.8
[M+HCOO]- 846.45627 277.7
[M+CH3COO]- 860.47192 290.1
[M+Na-2H]- 822.43274 260.0
[M]+ 801.45752 274.7
[M]- 801.45862 274.7
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.