CID 52925955

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

Structural Information

Molecular Formula
C50H78NO10P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=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/C50H78NO10P/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/h5,7,11-14,17-20,23-26,29-32,35,37,46-47H,3-4,6,8-10,15-16,21-22,27-28,33-34,36,38-45,51H2,1-2H3,(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-/t46-,47+/m1/s1
InChIKey
ZUSNMDMZVULEBC-QWGVEFEUSA-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-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

883.5363 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 884.54358 294.9
[M+Na]+ 906.52552 301.0
[M-H]- 882.52902 293.9
[M+NH4]+ 901.57012 304.9
[M+K]+ 922.49946 303.0
[M+H-H2O]+ 866.53356 284.8
[M+HCOO]- 928.53450 292.7
[M+CH3COO]- 942.55015 304.7
[M+Na-2H]- 904.51097 274.7
[M]+ 883.53575 292.0
[M]- 883.53685 292.0
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