CID 131819744

Ps(18:1(11z)/18:2(9z,12z))

Structural Information

Molecular Formula
C42H76NO10P
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18,20,38-39H,3-11,16-17,19,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b14-12-,15-13-,20-18-/t38-,39+/m1/s1
InChIKey
UJFZXWOEMYBQAZ-FBJUMJHFSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

785.5207 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.52798 282.3
[M+Na]+ 808.50992 285.9
[M+NH4]+ 803.55452 288.9
[M+K]+ 824.48386 287.4
[M-H]- 784.51342 277.5
[M+Na-2H]- 806.49537 283.0
[M]+ 785.52015 282.7
[M]- 785.52125 282.7
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.