CID 131819751

Ps(18:1(11z)/20:3(8z,11z,14z))

Structural Information

Molecular Formula
C44H78NO10P
SMILES
CCCCCC/C=C\CCCCCCCCCC(=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/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,22,24,40-41H,3-10,12,15,18,20-21,23,25-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,16-14-,19-17-,24-22-/t40-,41+/m1/s1
InChIKey
CQNYZZXAKKMVIL-AFYFVVEVSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

811.5363 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.54358 286.8
[M+Na]+ 834.52552 290.2
[M-H]- 810.52902 283.0
[M+NH4]+ 829.57012 294.8
[M+K]+ 850.49946 292.6
[M+H-H2O]+ 794.53356 276.8
[M+HCOO]- 856.53450 281.7
[M+CH3COO]- 870.55015 295.9
[M+Na-2H]- 832.51097 265.8
[M]+ 811.53575 284.0
[M]- 811.53685 284.0
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.