CID 126457369

Lmgl00000127

Structural Information

Molecular Formula
C50H88NO7
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COCC(C[N+](C)(C)C)C(=O)O)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C50H87NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-49(53)58-47(44-56-43-46(50(54)55)42-51(3,4)5)45-57-48(52)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-22,24-26,46-47H,6-7,9,11-13,15,17-19,23,27-45H2,1-5H3/p+1/b10-8-,16-14-,22-20-,25-24-,26-21-/t46?,47-/m0/s1
InChIKey
MUQNOJOLRMFMJA-URXMWESCSA-O
Compound name
[2-carboxy-3-[(2S)-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

814.65607 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.66335 296.8
[M+Na]+ 837.64529 302.6
[M-H]- 813.64879 291.9
[M+NH4]+ 832.68989 307.0
[M+K]+ 853.61923 307.1
[M+H-H2O]+ 797.65333 291.1
[M+HCOO]- 859.65427 296.6
[M+CH3COO]- 873.66992 295.8
[M+Na-2H]- 835.63074 278.7
[M]+ 814.65552 295.3
[M]- 814.65662 295.3
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.