CID 14841199

(2s,3s,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C33H38O23
SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O
InChI
InChI=1S/C33H38O23/c34-6-14-17(38)20(41)24(45)31(53-14)50-7-15-18(39)21(42)25(46)33(54-15)55-28-19(40)16-12(37)4-9(51-32-26(47)22(43)23(44)29(56-32)30(48)49)5-13(16)52-27(28)8-1-2-10(35)11(36)3-8/h1-5,14-15,17-18,20-26,29,31-39,41-47H,6-7H2,(H,48,49)/t14-,15-,17-,18-,20+,21+,22+,23+,24-,25-,26-,29+,31-,32-,33+/m1/s1
InChIKey
LCFUXBSUDLBRRL-YMGGTIRGSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.18036 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.18764 264.8
[M+Na]+ 825.16958 267.3
[M-H]- 801.17308 262.4
[M+NH4]+ 820.21418 266.4
[M+K]+ 841.14352 265.1
[M+H-H2O]+ 785.17762 262.2
[M+HCOO]- 847.17856 267.7
[M+CH3COO]- 861.19421 270.9
[M+Na-2H]- 823.15503 291.1
[M]+ 802.17981 273.1
[M]- 802.18091 273.1
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.