CID 131819699

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

Structural Information

Molecular Formula
C42H80NO10P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C42H80NO10P/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/h14,16,38-39H,3-13,15,17-37,43H2,1-2H3,(H,46,47)(H,48,49)/b16-14-/t38-,39+/m1/s1
InChIKey
LDPJFEPYYCUUOO-CGNMFZKDSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

789.552 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.55928 286.5
[M+Na]+ 812.54122 289.3
[M+NH4]+ 807.58582 293.2
[M+K]+ 828.51516 291.0
[M-H]- 788.54472 280.3
[M+Na-2H]- 810.52667 286.4
[M]+ 789.55145 286.4
[M]- 789.55255 286.4
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.