CID 52925351

Ps(17:0/20:3(8z,11z,14z))

Structural Information

Molecular Formula
C43H78NO10P
SMILES
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C43H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,39-40H,3-10,12,14-16,18,20,22,24-38,44H2,1-2H3,(H,47,48)(H,49,50)/b13-11-,19-17-,23-21-/t39-,40+/m1/s1
InChIKey
DAVDUCTYSBKYIT-RZROOTDKSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-heptadecanoyloxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

799.5363 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.54358 285.7
[M+Na]+ 822.52552 288.6
[M-H]- 798.52902 281.4
[M+NH4]+ 817.57012 293.3
[M+K]+ 838.49946 291.0
[M+H-H2O]+ 782.53356 275.7
[M+HCOO]- 844.53450 280.1
[M+CH3COO]- 858.55015 294.4
[M+Na-2H]- 820.51097 264.5
[M]+ 799.53575 282.9
[M]- 799.53685 282.9
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.