CID 52926174

Ps(o-18:0/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C44H78NO9P
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C44H78NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,41-42H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-40,45H2,1-2H3,(H,47,48)(H,49,50)/b7-5-,13-11-,19-17-,24-22-,30-28-/t41-,42+/m1/s1
InChIKey
CGTQQCNTFJBKEG-YGLMLSOOSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

795.54144 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.54872 283.2
[M+Na]+ 818.53066 286.6
[M-H]- 794.53416 277.3
[M+NH4]+ 813.57526 288.8
[M+K]+ 834.50460 288.6
[M+H-H2O]+ 778.53870 272.5
[M+HCOO]- 840.53964 280.7
[M+CH3COO]- 854.55529 293.7
[M+Na-2H]- 816.51611 262.0
[M]+ 795.54089 279.2
[M]- 795.54199 279.2
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.