CID 131819999

Ps(22:6(4z,7z,10z,13z,16z,19z)/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C50H76NO10P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CC/C=C\C/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/C50H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35-38,46-47H,3-4,6,8-10,15-16,21-22,27-28,33-34,39-45,51H2,1-2H3,(H,54,55)(H,56,57)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t46-,47+/m1/s1
InChIKey
PYSVFPCLAUUGGI-LWZGTKQBSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

881.5207 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.52798 292.2
[M+Na]+ 904.50992 298.7
[M+NH4]+ 899.55452 298.8
[M+K]+ 920.48386 300.5
[M-H]- 880.51342 291.0
[M+Na-2H]- 902.49537 293.8
[M]+ 881.52015 294.4
[M]- 881.52125 294.4
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.