CID 171120046

Dgcc(22:6/20:5)

Structural Information

Molecular Formula
C52H80NO8
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](COC(C(=O)O)OCC[N+](C)(C)C)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C52H79NO8/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(54)59-46-48(47-60-52(51(56)57)58-45-44-53(3,4)5)61-50(55)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25,27,29-32,35-38,48,52H,6-7,12-13,18-19,24,26,28,33-34,39-47H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,27-25-,31-29-,32-30-,37-35-,38-36-/t48-,52?/m1/s1
InChIKey
XXBDLVNHBQWURH-JDUVWZOCSA-O
Compound name
2-[carboxy-[(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

846.5884 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.59568 294.9
[M+Na]+ 869.57762 303.5
[M-H]- 845.58112 294.8
[M+NH4]+ 864.62222 307.9
[M+K]+ 885.55156 305.8
[M+H-H2O]+ 829.58566 289.5
[M+HCOO]- 891.58660 298.8
[M+CH3COO]- 905.60225 294.8
[M+Na-2H]- 867.56307 278.7
[M]+ 846.58785 292.9
[M]- 846.58895 292.9
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.