CID 52927262

Pg(o-16:0/21:0)

Structural Information

Molecular Formula
C43H87O9P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C43H87O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-43(46)52-42(40-51-53(47,48)50-38-41(45)37-44)39-49-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h41-42,44-45H,3-40H2,1-2H3,(H,47,48)/t41-,42+/m0/s1
InChIKey
BNDVMJSCEJTFAQ-ACEXITHZSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

778.60876 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.61604 292.3
[M+Na]+ 801.59798 289.8
[M-H]- 777.60148 278.2
[M+NH4]+ 796.64258 294.1
[M+K]+ 817.57192 295.0
[M+H-H2O]+ 761.60602 281.0
[M+HCOO]- 823.60696 288.5
[M+CH3COO]- 837.62261 289.7
[M+Na-2H]- 799.58343 267.3
[M]+ 778.60821 290.7
[M]- 778.60931 290.7
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.