CID 162999431

[(2r,3s,4r,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate

Structural Information

Molecular Formula
C29H26O13
SMILES
COC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O
InChI
InChI=1S/C29H26O13/c1-39-14-5-2-12(3-6-14)29(38)40-11-21-24(34)26(36)27(37)28(42-21)23-18(33)10-20-22(25(23)35)17(32)9-19(41-20)13-4-7-15(30)16(31)8-13/h2-10,21,24,26-28,30-31,33-37H,11H2,1H3/t21-,24-,26+,27-,28+/m1/s1
InChIKey
ABOAYSDXCTXHRC-CBYDYUFMSA-N
Compound name
[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.1373 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.14458 234.6
[M+Na]+ 605.12652 240.2
[M-H]- 581.13002 232.0
[M+NH4]+ 600.17112 236.6
[M+K]+ 621.10046 241.2
[M+H-H2O]+ 565.13456 222.6
[M+HCOO]- 627.13550 238.5
[M+CH3COO]- 641.15115 252.1
[M+Na-2H]- 603.11197 255.8
[M]+ 582.13675 250.4
[M]- 582.13785 250.4
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.