CID 52926173

Ps(o-18:0/22:0)

Structural Information

Molecular Formula
C46H92NO9P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C46H92NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(48)56-43(41-54-57(51,52)55-42-44(47)46(49)50)40-53-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h43-44H,3-42,47H2,1-2H3,(H,49,50)(H,51,52)/t43-,44+/m1/s1
InChIKey
BULHEJSJJLBBON-GWRSVMHXSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-octadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

833.651 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.65828 300.2
[M+Na]+ 856.64022 300.2
[M-H]- 832.64372 289.4
[M+NH4]+ 851.68482 304.2
[M+K]+ 872.61416 305.4
[M+H-H2O]+ 816.64826 289.0
[M+HCOO]- 878.64920 292.6
[M+CH3COO]- 892.66485 304.4
[M+Na-2H]- 854.62567 275.6
[M]+ 833.65045 297.4
[M]- 833.65155 297.4
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.