CID 118753619

Chembl3544868

Structural Information

Molecular Formula
C23H25ClO10
SMILES
CC(C)(C(=O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)OC2=CC=C(C=C2)C(C3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C23H25ClO10/c1-23(2,22(31)33-21-18(28)16(26)17(27)19(32-21)20(29)30)34-14-9-5-12(6-10-14)15(25)11-3-7-13(24)8-4-11/h3-10,15-19,21,25-28H,1-2H3,(H,29,30)/t15?,16-,17-,18+,19-,21?/m0/s1
InChIKey
UJNGWDHZBYRDRO-FRYOACGXSA-N
Compound name
(2S,3S,4S,5R)-6-[2-[4-[(4-chlorophenyl)-hydroxymethyl]phenoxy]-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

496.11362 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.12090 205.0
[M+Na]+ 519.10284 208.0
[M-H]- 495.10634 208.9
[M+NH4]+ 514.14744 207.6
[M+K]+ 535.07678 207.6
[M+H-H2O]+ 479.11088 198.1
[M+HCOO]- 541.11182 208.3
[M+CH3COO]- 555.12747 230.4
[M+Na-2H]- 517.08829 202.1
[M]+ 496.11307 207.9
[M]- 496.11417 207.9
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.