CID 121428312

1951467-29-0

Structural Information

Molecular Formula
C24H25FO6S
SMILES
CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(C3=CC=C(S3)C4=CC=C(C=C4)F)O
InChI
InChI=1S/C24H25FO6S/c1-12-2-3-14(24-23(30)22(29)21(28)17(11-26)31-24)10-16(12)20(27)19-9-8-18(32-19)13-4-6-15(25)7-5-13/h2-10,17,20-24,26-30H,11H2,1H3/t17-,20?,21-,22+,23-,24+/m1/s1
InChIKey
IXYKXBFQESXJOP-WNTZTFLTSA-N
Compound name
(2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

460.1356 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.14288 205.7
[M+Na]+ 483.12482 210.9
[M-H]- 459.12832 211.9
[M+NH4]+ 478.16942 211.8
[M+K]+ 499.09876 205.8
[M+H-H2O]+ 443.13286 197.9
[M+HCOO]- 505.13380 211.7
[M+CH3COO]- 519.14945 224.0
[M+Na-2H]- 481.11027 198.5
[M]+ 460.13505 204.3
[M]- 460.13615 204.3
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