CID 165340166

1071929-02-6

Structural Information

Molecular Formula
C32H33FO10S
SMILES
CC1=C(C=C(C=C1)[C@]2([C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O)CC3=CC=C(S3)C4=CC=C(C=C4)F
InChI
InChI=1S/C32H33FO10S/c1-17-6-9-24(14-23(17)15-26-12-13-28(44-26)22-7-10-25(33)11-8-22)32(38)31(42-21(5)37)30(41-20(4)36)29(40-19(3)35)27(43-32)16-39-18(2)34/h6-14,27,29-31,38H,15-16H2,1-5H3/t27-,29-,30+,31-,32+/m1/s1
InChIKey
BYQOITRWTVKVGP-ICLVLUFYSA-N
Compound name
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.17786 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.18514 245.9
[M+Na]+ 651.16708 253.6
[M+NH4]+ 646.21168 248.2
[M+K]+ 667.14102 249.1
[M-H]- 627.17058 248.3
[M+Na-2H]- 649.15253 248.9
[M]+ 628.17731 247.8
[M]- 628.17841 247.8
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.