CID 134159849

Ps(dime(11,3)/dime(11,3))

Structural Information

Molecular Formula
C46H78NO12P
SMILES
CCCC1=C(C(=C(O1)CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCC)C)C)C)C
InChI
InChI=1S/C46H78NO12P/c1-7-25-40-34(3)36(5)42(58-40)27-21-17-13-9-11-15-19-23-29-44(48)54-31-38(32-55-60(52,53)56-33-39(47)46(50)51)57-45(49)30-24-20-16-12-10-14-18-22-28-43-37(6)35(4)41(59-43)26-8-2/h38-39H,7-33,47H2,1-6H3,(H,50,51)(H,52,53)
InChIKey
GEBZEXLPFXOQHT-UHFFFAOYSA-N
Compound name
2-amino-3-[2,3-bis[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

867.5262 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 868.53348 290.9
[M+Na]+ 890.51542 292.6
[M+NH4]+ 885.56002 295.4
[M+K]+ 906.48936 294.1
[M-H]- 866.51892 286.5
[M+Na-2H]- 888.50087 290.7
[M]+ 867.52565 291.0
[M]- 867.52675 291.0
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.