CID 131770172

Pe(dime(9,3)/dime(13,5))

Structural Information

Molecular Formula
C47H82NO10P
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC2=C(C(=C(O2)CCC)C)C)COP(=O)(O)OCCN)C)C
InChI
InChI=1S/C47H82NO10P/c1-7-9-22-28-43-39(5)40(6)45(58-43)30-23-18-14-12-10-11-13-15-21-26-32-47(50)56-41(36-55-59(51,52)54-34-33-48)35-53-46(49)31-25-20-17-16-19-24-29-44-38(4)37(3)42(57-44)27-8-2/h41H,7-36,48H2,1-6H3,(H,51,52)/t41-/m1/s1
InChIKey
YXEDWZZNCBHZJN-VQJSHJPSSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propan-2-yl] 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

851.5676 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.57488 291.9
[M+Na]+ 874.55682 293.8
[M+NH4]+ 869.60142 294.5
[M+K]+ 890.53076 294.6
[M-H]- 850.56032 283.0
[M+Na-2H]- 872.54227 290.4
[M]+ 851.56705 290.6
[M]- 851.56815 290.6
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.