CID 52925889

Ps(22:2(13z,16z)/20:4(5z,8z,11z,14z))

Structural Information

Molecular Formula
C48H82NO10P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C48H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,26,28,32,34,44-45H,3-10,15-16,21-25,27,29-31,33,35-43,49H2,1-2H3,(H,52,53)(H,54,55)/b13-11-,14-12-,19-17-,20-18-,28-26-,34-32-/t44-,45+/m1/s1
InChIKey
KWTGTUHBRMSYKK-NFAOBICSSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

863.5676 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.57488 295.3
[M+Na]+ 886.55682 299.2
[M-H]- 862.56032 291.7
[M+NH4]+ 881.60142 303.9
[M+K]+ 902.53076 302.3
[M+H-H2O]+ 846.56486 285.0
[M+HCOO]- 908.56580 290.4
[M+CH3COO]- 922.58145 303.9
[M+Na-2H]- 884.54227 273.8
[M]+ 863.56705 292.7
[M]- 863.56815 292.7
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

No patent data available for this compound.