CID 5481025

(2s)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2h-chromen-7-yl 2-deoxy-a-d-arabino-hexopyranoside

Structural Information

Molecular Formula
C21H22O9
SMILES
C1[C@H]([C@@H]([C@H](O[C@@H]1OC2=CC(=C3C(=O)C[C@H](OC3=C2)C4=CC=C(C=C4)O)O)CO)O)O
InChI
InChI=1S/C21H22O9/c22-9-18-21(27)15(26)8-19(30-18)28-12-5-13(24)20-14(25)7-16(29-17(20)6-12)10-1-3-11(23)4-2-10/h1-6,15-16,18-19,21-24,26-27H,7-9H2/t15-,16+,18-,19+,21+/m1/s1
InChIKey
QHRJRUWXFHGLKG-DKCCPGLUSA-N
Compound name
(2S)-7-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.12637 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.13365 195.5
[M+Na]+ 441.11559 200.4
[M-H]- 417.11909 201.0
[M+NH4]+ 436.16019 200.3
[M+K]+ 457.08953 199.5
[M+H-H2O]+ 401.12363 186.5
[M+HCOO]- 463.12457 203.2
[M+CH3COO]- 477.14022 219.0
[M+Na-2H]- 439.10104 195.2
[M]+ 418.12582 194.2
[M]- 418.12692 194.2
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.