CID 154699542

Ns00117303

Structural Information

Molecular Formula
C28H26O17
SMILES
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
InChI
InChI=1S/C28H26O17/c29-10-5-12(30)11-7-18(43-27(41)9-3-13(31)19(35)14(32)4-9)23(42-17(11)6-10)8-1-15(33)24(16(34)2-8)44-28-22(38)20(36)21(37)25(45-28)26(39)40/h1-6,18,20-23,25,28-38H,7H2,(H,39,40)/t18-,20+,21+,22-,23-,25+,28-/m1/s1
InChIKey
DBWSOVOTCKCPCB-XNLIHRAISA-N
Compound name
(2S,3S,4S,5R,6S)-6-[4-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.117 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.12428 236.1
[M+Na]+ 657.10622 240.2
[M-H]- 633.10972 234.0
[M+NH4]+ 652.15082 238.1
[M+K]+ 673.08016 235.1
[M+H-H2O]+ 617.11426 226.1
[M+HCOO]- 679.11520 239.9
[M+CH3COO]- 693.13085 243.9
[M+Na-2H]- 655.09167 259.6
[M]+ 634.11645 248.9
[M]- 634.11755 248.9
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.