CID 71316310

112667-21-7

Structural Information

Molecular Formula
C28H49NO7P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C28H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h6-7,9-10,12-13,15-16,18-19,27,30H,5,8,11,14,17,20-26H2,1-4H3/p+1/b7-6-,10-9-,13-12-,16-15-,19-18-/t27-/m1/s1
InChIKey
UUZCIIYFIOLREQ-WJPZTBRDSA-O
Compound name
2-[hydroxy-[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.32465 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.33193 229.4
[M+Na]+ 565.31387 234.7
[M-H]- 541.31737 228.4
[M+NH4]+ 560.35847 234.5
[M+K]+ 581.28781 229.8
[M+H-H2O]+ 525.32191 214.4
[M+HCOO]- 587.32285 243.6
[M+CH3COO]- 601.33850 239.6
[M+Na-2H]- 563.29932 214.8
[M]+ 542.32410 224.9
[M]- 542.32520 224.9
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.