CID 53466084

1283129-18-9

Structural Information

Molecular Formula
C44H57FO9S
SMILES
CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)CC3=CC=C(S3)C4=CC=C(C=C4)F
InChI
InChI=1S/C44H57FO9S/c1-25-14-15-27(22-28(25)23-30-20-21-32(55-30)26-16-18-29(45)19-17-26)33-35(53-39(48)43(8,9)10)36(54-40(49)44(11,12)13)34(52-38(47)42(5,6)7)31(51-33)24-50-37(46)41(2,3)4/h14-22,31,33-36H,23-24H2,1-13H3/t31-,33+,34-,35+,36+/m1/s1
InChIKey
JQWGHLKGTOZZKO-LDZPPIGGSA-N
Compound name
[(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

780.3707 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.37798 276.7
[M+Na]+ 803.35992 274.9
[M-H]- 779.36342 286.6
[M+NH4]+ 798.40452 272.8
[M+K]+ 819.33386 277.4
[M+H-H2O]+ 763.36796 268.4
[M+HCOO]- 825.36890 276.0
[M+CH3COO]- 839.38455 292.4
[M+Na-2H]- 801.34537 270.7
[M]+ 780.37015 287.2
[M]- 780.37125 287.2
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

patents stripe