CID 131819799

Ps(20:0/18:1(11z))

Structural Information

Molecular Formula
C44H84NO10P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C44H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h14,16,40-41H,3-13,15,17-39,45H2,1-2H3,(H,48,49)(H,50,51)/b16-14-/t40-,41+/m1/s1
InChIKey
JNFQHNQDQXYYIO-ZOMJBIPJSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-icosanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

817.5833 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.59058 293.0
[M+Na]+ 840.57252 295.6
[M+NH4]+ 835.61712 299.7
[M+K]+ 856.54646 297.6
[M-H]- 816.57602 286.1
[M+Na-2H]- 838.55797 292.3
[M]+ 817.58275 292.7
[M]- 817.58385 292.7
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.