CID 52923726

Pc(22:6(4z,7z,10z,13z,16z,19z)/22:2(13z,16z))

Structural Information

Molecular Formula
C52H89NO8P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=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)OCC[N+](C)(C)C
InChI
InChI=1S/C52H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,26,28,32,34,38,40,50H,6-7,9,11-13,18-19,24-25,27,29-31,33,35-37,39,41-49H2,1-5H3/p+1/b10-8-,16-14-,17-15-,22-20-,23-21-,28-26-,34-32-,40-38-/t50-/m1/s1
InChIKey
SFVZXPPFJCSDPE-PIWMHFGDSA-O
Compound name
2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

886.63257 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.63985 304.4
[M+Na]+ 909.62179 308.6
[M-H]- 885.62529 300.2
[M+NH4]+ 904.66639 314.8
[M+K]+ 925.59573 312.3
[M+H-H2O]+ 869.62983 289.0
[M+HCOO]- 931.63077 311.5
[M+CH3COO]- 945.64642 304.0
[M+Na-2H]- 907.60724 283.0
[M]+ 886.63202 302.5
[M]- 886.63312 302.5
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.