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 244.0
[M+Na]+ 651.16708 246.8
[M-H]- 627.17058 254.2
[M+NH4]+ 646.21168 246.8
[M+K]+ 667.14102 247.3
[M+H-H2O]+ 611.17512 235.1
[M+HCOO]- 673.17606 251.4
[M+CH3COO]- 687.19171 261.1
[M+Na-2H]- 649.15253 235.5
[M]+ 628.17731 253.2
[M]- 628.17841 253.2
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

No patent data available for this compound.