CID 118753360

1500090-84-5

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]+ 613.168226 218.4
[M+Na]+ 635.150168 222.4
[M-H]- 611.153674 215.8
[M+NH4]+ 630.194773 220.3
[M+K]+ 651.124108 220.5
[M+H-H2O]+ 595.158210 209.9
[M+HCOO]- 657.159151 222.6
[M+CH3COO]- 671.174801 251.7
[M+Na-2H]- 633.135616 239.7
[M]+ 612.16040142 226.9
[M]- 612.16149858 226.9
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.