CID 14132385

3-[(2s,3r,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one

Structural Information

Molecular Formula
C28H32O16
SMILES
COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O
InChI
InChI=1S/C28H32O16/c1-39-12-6-13(32)17-14(7-12)40-24(10-2-4-11(31)5-3-10)25(20(17)35)43-28-26(22(37)19(34)16(9-30)42-28)44-27-23(38)21(36)18(33)15(8-29)41-27/h2-7,15-16,18-19,21-23,26-34,36-38H,8-9H2,1H3/t15-,16-,18-,19+,21+,22+,23-,26-,27+,28+/m1/s1
InChIKey
PNBMEXOTFKNHLQ-QBUVXBDPSA-N
Compound name
3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.169 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.17628 239.6
[M+Na]+ 647.15822 243.2
[M-H]- 623.16172 235.1
[M+NH4]+ 642.20282 240.9
[M+K]+ 663.13216 239.2
[M+H-H2O]+ 607.16626 232.4
[M+HCOO]- 669.16720 242.7
[M+CH3COO]- 683.18285 246.7
[M+Na-2H]- 645.14367 262.5
[M]+ 624.16845 248.4
[M]- 624.16955 248.4
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.