CID 118753360

3g8r6suz3c

Structural Information

Molecular Formula
C28H33ClO13
SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@@]34[C@@H]([C@H]([C@@H]([C@@](O3)(CO4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)Cl
InChI
InChI=1S/C28H33ClO13/c1-2-38-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)29)28-24(21(34)23(35)27(11-30,42-28)12-39-28)41-26-20(33)18(31)19(32)22(40-26)25(36)37/h3-8,10,18-24,26,30-35H,2,9,11-12H2,1H3,(H,36,37)/t18-,19-,20+,21-,22-,23-,24+,26-,27-,28-/m0/s1
InChIKey
KFRDLOWUHLQEAX-GCGVPRHFSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

612.16095 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.16823 231.6
[M+Na]+ 635.15017 238.6
[M+NH4]+ 630.19477 235.1
[M+K]+ 651.12411 220.1
[M-H]- 611.15367 235.2
[M+Na-2H]- 633.13562 228.9
[M]+ 612.16040 233.6
[M]- 612.16150 233.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.