CID 102438663

3-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one

Structural Information

Molecular Formula
C28H32O16
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@H]2[C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)OC)O)OC)O)O)O)O)O
InChI
InChI=1S/C28H32O16/c1-9-18(31)22(35)24(37)27(41-9)40-8-16-20(33)23(36)28(43-16)44-26-21(34)17-12(30)6-11(29)7-13(17)42-25(26)10-4-14(38-2)19(32)15(5-10)39-3/h4-7,9,16,18,20,22-24,27-33,35-37H,8H2,1-3H3/t9-,16-,18-,20-,22+,23+,24+,27+,28-/m0/s1
InChIKey
DUDOAFBUHCTQHF-GILAHISDSA-N
Compound name
3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.169 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.17628 242.2
[M+Na]+ 647.15822 246.7
[M-H]- 623.16172 239.6
[M+NH4]+ 642.20282 244.2
[M+K]+ 663.13216 245.3
[M+H-H2O]+ 607.16626 235.3
[M+HCOO]- 669.16720 246.0
[M+CH3COO]- 683.18285 249.8
[M+Na-2H]- 645.14367 261.8
[M]+ 624.16845 250.9
[M]- 624.16955 250.9
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.