CID 10439249

Chembl510037

Structural Information

Molecular Formula
C30H36O16
SMILES
COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O)C(=O)C=C(O2)C5=CC(=C(C(=C5)OC)OC)OC
InChI
InChI=1S/C30H36O16/c1-38-13-7-17-22(14(31)9-16(44-17)12-5-19(39-2)28(41-4)20(6-12)40-3)18(8-13)45-30-27(37)25(35)24(34)21(46-30)11-43-29-26(36)23(33)15(32)10-42-29/h5-9,15,21,23-27,29-30,32-37H,10-11H2,1-4H3/t15-,21-,23+,24-,25+,26-,27-,29+,30-/m1/s1
InChIKey
YCCFHELFYKTGSO-VQLIQGKVSA-N
Compound name
7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

652.2003 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.20758 249.5
[M+Na]+ 675.18952 253.3
[M-H]- 651.19302 245.5
[M+NH4]+ 670.23412 250.8
[M+K]+ 691.16346 247.0
[M+H-H2O]+ 635.19756 242.0
[M+HCOO]- 697.19850 252.5
[M+CH3COO]- 711.21415 256.2
[M+Na-2H]- 673.17497 272.0
[M]+ 652.19975 258.6
[M]- 652.20085 258.6
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.