CID 171120042

Dgcc(20:5/16:1)

Structural Information

Molecular Formula
C46H78NO8
SMILES
CCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COC(C(=O)O)OCC[N+](C)(C)C)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C46H77NO8/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(48)53-40-42(41-54-46(45(50)51)52-39-38-47(3,4)5)55-44(49)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23,25,28,30,42,46H,6-7,9,11-13,15,18,22,24,26-27,29,31-41H2,1-5H3/p+1/b10-8-,16-14-,19-17-,21-20-,25-23-,30-28-/t42-,46?/m1/s1
InChIKey
XGZLBUGJBPPENL-ZKMWPFIYSA-O
Compound name
2-[carboxy-[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(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

772.57275 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.58003 285.2
[M+Na]+ 795.56197 291.7
[M-H]- 771.56547 283.2
[M+NH4]+ 790.60657 296.5
[M+K]+ 811.53591 294.0
[M+H-H2O]+ 755.57001 280.1
[M+HCOO]- 817.57095 287.2
[M+CH3COO]- 831.58660 285.5
[M+Na-2H]- 793.54742 268.7
[M]+ 772.57220 283.7
[M]- 772.57330 283.7
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.