CID 131819833

Ps(20:3(5z,8z,11z)/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C44H72NO10P
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C44H72NO10P/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/h6,8,12,14,17-19,21-23,26-29,40-41H,3-5,7,9-11,13,15-16,20,24-25,30-39,45H2,1-2H3,(H,48,49)(H,50,51)/b8-6-,14-12-,19-17-,21-18-,23-22-,28-26-,29-27-/t40-,41+/m1/s1
InChIKey
QSZGKAHAALIRAV-GLULDMPPSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

805.4894 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.49668 280.3
[M+Na]+ 828.47862 285.7
[M+NH4]+ 823.52322 287.0
[M+K]+ 844.45256 287.0
[M-H]- 804.48212 278.1
[M+Na-2H]- 826.46407 282.2
[M]+ 805.48885 281.8
[M]- 805.48995 281.8
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.