CID 171120044

Dgcc(20:5/20:5)

Structural Information

Molecular Formula
C50H78NO8
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(C(=O)O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C50H77NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(52)57-44-46(45-58-50(49(54)55)56-43-42-51(3,4)5)59-48(53)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,46,50H,6-7,12-13,18-19,24-25,30-31,36-45H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-/t46-,50?/m1/s1
InChIKey
SHMVZTSAPMILDF-GNEHRQDPSA-O
Compound name
2-[[(2S)-2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy]-carboxymethoxy]ethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

820.57275 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.58003 290.5
[M+Na]+ 843.56197 298.8
[M-H]- 819.56547 290.3
[M+NH4]+ 838.60657 303.2
[M+K]+ 859.53591 300.8
[M+H-H2O]+ 803.57001 285.3
[M+HCOO]- 865.57095 294.4
[M+CH3COO]- 879.58660 290.9
[M+Na-2H]- 841.54742 274.5
[M]+ 820.57220 288.5
[M]- 820.57330 288.5
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.