CID 134159868

Ps(dime(13,5)/dime(11,5))

Structural Information

Molecular Formula
C52H90NO12P
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C)C
InChI
InChI=1S/C52H90NO12P/c1-7-9-25-31-46-40(3)42(5)48(64-46)33-27-21-17-13-11-12-14-19-23-29-35-50(54)60-37-44(38-61-66(58,59)62-39-45(53)52(56)57)63-51(55)36-30-24-20-16-15-18-22-28-34-49-43(6)41(4)47(65-49)32-26-10-8-2/h44-45H,7-39,53H2,1-6H3,(H,56,57)(H,58,59)
InChIKey
VPFVHYPUQNLVRM-UHFFFAOYSA-N
Compound name
2-amino-3-[[3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

951.62006 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 952.62734 308.8
[M+Na]+ 974.60928 309.9
[M+NH4]+ 969.65388 313.1
[M+K]+ 990.58322 312.6
[M-H]- 950.61278 302.5
[M+Na-2H]- 972.59473 306.8
[M]+ 951.61951 308.5
[M]- 951.62061 308.5
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.