CID 5283483

1-heptadecanoyl-2-(5z,8z,11z,14z-eicosatetraenoyl)-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C45H83NO8P
SMILES
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h14,16,20,22,24,26,30,32,43H,6-13,15,17-19,21,23,25,27-29,31,33-42H2,1-5H3/p+1/b16-14-,22-20-,26-24-,32-30-/t43-/m1/s1
InChIKey
MHUZXLUKTLNHIX-GUNPMBPGSA-O
Compound name
2-[[(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

796.58563 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.59291 289.1
[M+Na]+ 819.57485 291.6
[M+NH4]+ 814.61945 266.3
[M+K]+ 835.54879 297.9
[M-H]- 795.57835 283.7
[M+Na-2H]- 817.56030 276.8
[M]+ 796.58508 289.4
[M]- 796.58618 289.4
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

patents stripe