CID 90657987

Chebi:145695

Structural Information

Molecular Formula
C33H40O21
SMILES
C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=O)C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C33H40O21/c1-9-20(38)24(42)27(45)31(49-9)48-8-19-23(41)26(44)29(47)33(54-19)52-17-6-12-13(35)4-11(50-32-28(46)25(43)22(40)18(7-34)53-32)5-16(12)51-30(17)10-2-14(36)21(39)15(37)3-10/h2-6,9,18-20,22-29,31-34,36-47H,7-8H2,1H3/t9-,18-,19-,20-,22-,23-,24+,25+,26+,27+,28-,29-,31-,32-,33-/m1/s1
InChIKey
KPZHZCPBPCIZHS-AYHDLMLWSA-N
Compound name
7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

772.20624 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.21352 259.3
[M+Na]+ 795.19546 259.8
[M+NH4]+ 790.24006 259.7
[M+K]+ 811.16940 266.9
[M-H]- 771.19896 253.9
[M+Na-2H]- 793.18091 281.7
[M]+ 772.20569 258.1
[M]- 772.20679 258.1
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.