CID 131819890

Ps(20:5(5z,8z,11z,14z,17z)/18:1(11z))

Structural Information

Molecular Formula
C44H74NO10P
SMILES
CCCCCC/C=C\CCCCCCCCCC(=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/C44H74NO10P/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/h5,7,11,13-14,16-17,19,22-23,27,29,40-41H,3-4,6,8-10,12,15,18,20-21,24-26,28,30-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,16-14-,19-17-,23-22-,29-27-/t40-,41+/m1/s1
InChIKey
WTRGDZYPTDLKBI-SZNLJRKKSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 283.2
[M+Na]+ 830.49422 287.8
[M-H]- 806.49772 281.1
[M+NH4]+ 825.53882 291.9
[M+K]+ 846.46816 289.3
[M+H-H2O]+ 790.50226 273.3
[M+HCOO]- 852.50320 279.8
[M+CH3COO]- 866.51885 293.6
[M+Na-2H]- 828.47967 263.2
[M]+ 807.50445 280.0
[M]- 807.50555 280.0
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.