CID 53480119

Pi(22:5(7z,10z,13z,16z,19z)/18:0)

Structural Information

Molecular Formula
C49H85O13P
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC1C([C@@H](C(C(C1O)O)O)O)O
InChI
InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,27-25-/t41-,44?,45-,46?,47?,48?,49?/m1/s1
InChIKey
JKBGMGRETGIHEV-PQGCFMFRSA-N
Compound name
[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

912.57275 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.58003 306.5
[M+Na]+ 935.56197 302.2
[M-H]- 911.56547 299.6
[M+NH4]+ 930.60657 307.1
[M+K]+ 951.53591 306.1
[M+H-H2O]+ 895.57001 292.3
[M+HCOO]- 957.57095 306.4
[M+CH3COO]- 971.58660 305.8
[M+Na-2H]- 933.54742 279.1
[M]+ 912.57220 303.4
[M]- 912.57330 303.4
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.