CID 134159855

Ps(dime(11,3)/monome(11,5))

Structural Information

Molecular Formula
C47H80NO12P
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCC)C)C)COP(=O)(O)OCC(C(=O)O)N)C
InChI
InChI=1S/C47H80NO12P/c1-6-8-21-27-39-32-36(3)42(58-39)28-22-17-13-9-12-16-20-25-31-46(50)59-40(34-56-61(53,54)57-35-41(48)47(51)52)33-55-45(49)30-24-19-15-11-10-14-18-23-29-44-38(5)37(4)43(60-44)26-7-2/h32,40-41H,6-31,33-35,48H2,1-5H3,(H,51,52)(H,53,54)
InChIKey
RRKUINPIOUMQGR-UHFFFAOYSA-N
Compound name
2-amino-3-[[3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[11-(3-methyl-5-pentylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

881.5418 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.54908 292.4
[M+Na]+ 904.53102 294.3
[M+NH4]+ 899.57562 297.0
[M+K]+ 920.50496 296.0
[M-H]- 880.53452 287.5
[M+Na-2H]- 902.51647 292.0
[M]+ 881.54125 292.5
[M]- 881.54235 292.5
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.