CID 52926275

Ps(p-20:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C48H82NO9P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\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/C48H82NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(50)58-45(43-56-59(53,54)57-44-46(49)48(51)52)42-55-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,39,41,45-46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-38,40,42-44,49H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-,41-39-/t45-,46+/m1/s1
InChIKey
VVZRUZNDHOKQSD-YFBDMMIZSA-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-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

847.5727 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.57998 291.6
[M+Na]+ 870.56192 295.6
[M-H]- 846.56542 285.9
[M+NH4]+ 865.60652 297.9
[M+K]+ 886.53586 298.3
[M+H-H2O]+ 830.56996 280.7
[M+HCOO]- 892.57090 289.3
[M+CH3COO]- 906.58655 301.8
[M+Na-2H]- 868.54737 269.9
[M]+ 847.57215 287.8
[M]- 847.57325 287.8
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.