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]+ 635.124276 236.1
[M+Na]+ 657.106218 240.2
[M-H]- 633.109724 234.0
[M+NH4]+ 652.150823 238.1
[M+K]+ 673.080158 235.1
[M+H-H2O]+ 617.114260 226.1
[M+HCOO]- 679.115201 239.9
[M+CH3COO]- 693.130851 243.9
[M+Na-2H]- 655.091666 259.6
[M]+ 634.11645142 248.9
[M]- 634.11754858 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.