CID 102232987

[(2r)-3-[[3-[(2r,3r,4s,5s)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

Structural Information

Molecular Formula
C45H88AsO14P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(CO[C@H]1[C@@H]([C@@H]([C@H](O1)C[As](=O)(C)C)O)O)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C45H88AsO14P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41(48)55-36-39(59-42(49)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)37-58-61(53,54)57-35-38(47)34-56-45-44(51)43(50)40(60-45)33-46(3,4)52/h38-40,43-45,47,50-51H,5-37H2,1-4H3,(H,53,54)/t38?,39-,40-,43-,44-,45-/m1/s1
InChIKey
VVGRQANCYXBIHW-QOUJAONVSA-N
Compound name
[(2R)-3-[[3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

958.51276 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.52004 315.5
[M+Na]+ 981.50198 315.1
[M-H]- 957.50548 312.3
[M+NH4]+ 976.54658 324.8
[M+K]+ 997.47592 319.9
[M+H-H2O]+ 941.51002 305.4
[M+HCOO]- 1003.5110 316.7
[M+CH3COO]- 1017.5266 307.1
[M+Na-2H]- 979.48743 289.0
[M]+ 958.51221 318.9
[M]- 958.51331 318.9
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.