CID 14841201

(2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-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]oxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C33H38O22
SMILES
C1=CC(=CC=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
InChI
InChI=1S/C33H38O22/c34-7-14-17(37)20(40)24(44)31(52-14)49-8-15-18(38)21(41)25(45)33(53-15)54-28-19(39)16-12(36)5-11(6-13(16)51-27(28)9-1-3-10(35)4-2-9)50-32-26(46)22(42)23(43)29(55-32)30(47)48/h1-6,14-15,17-18,20-26,29,31-38,40-46H,7-8H2,(H,47,48)/t14-,15-,17-,18-,20+,21+,22+,23+,24-,25-,26-,29+,31-,32-,33+/m1/s1
InChIKey
HZCNCLFUJBVGLK-YMGGTIRGSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-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]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

786.1855 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.19278 263.5
[M+Na]+ 809.17472 265.7
[M-H]- 785.17822 260.7
[M+NH4]+ 804.21932 264.9
[M+K]+ 825.14866 263.5
[M+H-H2O]+ 769.18276 260.1
[M+HCOO]- 831.18370 266.2
[M+CH3COO]- 845.19935 269.5
[M+Na-2H]- 807.16017 289.3
[M]+ 786.18495 272.2
[M]- 786.18605 272.2
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.