CID 52925966

Ps(20:5(5z,8z,11z,14z,17z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C48H72NO10P
SMILES
CC/C=C\C/C=C\C/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)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C48H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30-31,33-34,36,44-45H,3-4,9-10,15-16,21,23,26,29,32,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t44-,45+/m1/s1
InChIKey
FXAPNONAJBPVKA-XRPPDIEWSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

853.4894 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.49668 287.8
[M+Na]+ 876.47862 294.8
[M-H]- 852.48212 288.4
[M+NH4]+ 871.52322 298.2
[M+K]+ 892.45256 295.5
[M+H-H2O]+ 836.48666 277.9
[M+HCOO]- 898.48760 287.1
[M+CH3COO]- 912.50325 298.4
[M+Na-2H]- 874.46407 268.7
[M]+ 853.48885 284.3
[M]- 853.48995 284.3
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