CID 53477533

Pgp-me

Structural Information

Molecular Formula
C47H98O11P2
SMILES
C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC)O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChI
InChI=1S/C47H98O11P2/c1-38(2)18-12-20-40(5)22-14-24-42(7)26-16-28-44(9)30-32-54-36-47(37-58-60(51,52)57-35-46(48)34-56-59(49,50)53-11)55-33-31-45(10)29-17-27-43(8)25-15-23-41(6)21-13-19-39(3)4/h38-48H,12-37H2,1-11H3,(H,49,50)(H,51,52)/t40-,41-,42-,43-,44-,45-,46-,47+/m1/s1
InChIKey
ORVRQEXCVQTLMU-XPEHDBCOSA-N
Compound name
[(2R)-3-[[(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

0
Patents

900.65845 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.66573 314.9
[M+Na]+ 923.64767 312.7
[M-H]- 899.65117 312.0
[M+NH4]+ 918.69227 330.5
[M+K]+ 939.62161 323.7
[M+H-H2O]+ 883.65571 298.8
[M+HCOO]- 945.65665 293.2
[M+CH3COO]- 959.67230 313.0
[M+Na-2H]- 921.63312 290.0
[M]+ 900.65790 320.5
[M]- 900.65900 320.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.