CID 10076594

Chembl474462

Structural Information

Molecular Formula
C26H28O14
SMILES
CC(C)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)OC)O)O)O
InChI
InChI=1S/C26H28O14/c1-9(2)25(35)37-8-15-17(29)20(32)22(34)26(40-15)39-14-7-13-16(19(31)24(14)36-3)18(30)21(33)23(38-13)10-4-5-11(27)12(28)6-10/h4-7,9,15,17,20,22,26-29,31-34H,8H2,1-3H3/t15-,17-,20+,22-,26-/m1/s1
InChIKey
AIDVHFDSVRUDAJ-BUEDXGQVSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

564.1479 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.15518 229.5
[M+Na]+ 587.13712 234.1
[M-H]- 563.14062 227.3
[M+NH4]+ 582.18172 231.5
[M+K]+ 603.11106 226.9
[M+H-H2O]+ 547.14516 219.4
[M+HCOO]- 609.14610 233.6
[M+CH3COO]- 623.16175 250.4
[M+Na-2H]- 585.12257 252.2
[M]+ 564.14735 242.8
[M]- 564.14845 242.8
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.