CID 52926257

Ps(p-20:0/20:0)

Structural Information

Molecular Formula
C46H90NO9P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C46H90NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-53-40-43(41-54-57(51,52)55-42-44(47)46(49)50)56-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,39,43-44H,3-36,38,40-42,47H2,1-2H3,(H,49,50)(H,51,52)/b39-37-/t43-,44+/m1/s1
InChIKey
YOPJKECVTUODGU-ZJLVNTSXSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

831.6353 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.64258 297.9
[M+Na]+ 854.62452 298.4
[M-H]- 830.62802 287.9
[M+NH4]+ 849.66912 302.2
[M+K]+ 870.59846 303.2
[M+H-H2O]+ 814.63256 286.7
[M+HCOO]- 876.63350 291.1
[M+CH3COO]- 890.64915 303.3
[M+Na-2H]- 852.60997 273.8
[M]+ 831.63475 294.9
[M]- 831.63585 294.9
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.