CID 102273900

7-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxychromen-4-one

Structural Information

Molecular Formula
C30H36O17
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C(=C4C(=C3)OC(=C(C4=O)OC)C5=CC(=C(C=C5)O)OC)O)OC)CO)O)O)O)O)O
InChI
InChI=1S/C30H36O17/c1-10-18(33)22(37)24(39)29(43-10)47-28-23(38)19(34)16(9-31)46-30(28)45-15-8-14-17(20(35)26(15)41-3)21(36)27(42-4)25(44-14)11-5-6-12(32)13(7-11)40-2/h5-8,10,16,18-19,22-24,28-35,37-39H,9H2,1-4H3/t10-,16+,18-,19+,22+,23-,24+,28+,29-,30+/m0/s1
InChIKey
HZEWHESQZMJCAC-YEWIPZRVSA-N
Compound name
7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.19525 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.20253 248.7
[M+Na]+ 691.18447 252.8
[M-H]- 667.18797 245.0
[M+NH4]+ 686.22907 250.2
[M+K]+ 707.15841 246.9
[M+H-H2O]+ 651.19251 242.4
[M+HCOO]- 713.19345 251.9
[M+CH3COO]- 727.20910 255.7
[M+Na-2H]- 689.16992 272.3
[M]+ 668.19470 258.0
[M]- 668.19580 258.0
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.