CID 52926068

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

Structural Information

Molecular Formula
C44H84NO10P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C44H84NO10P/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/h17,19,40-41H,3-16,18,20-39,45H2,1-2H3,(H,48,49)(H,50,51)/b19-17-/t40-,41+/m1/s1
InChIKey
KVMIIDXBXADXIM-ZJHXHYSUSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
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

literature stripe

Patent stripe

No patent data available for this compound.