CID 5323572

Butyl (2s,3s,4s,5r,6s)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

Structural Information

Molecular Formula
C26H28O12
SMILES
CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)OC)O)O)O)O)O
InChI
InChI=1S/C26H28O12/c1-3-4-9-35-25(33)24-20(31)19(30)21(32)26(38-24)37-22-16(29)10-14(27)18-15(28)11-17(36-23(18)22)12-5-7-13(34-2)8-6-12/h5-8,10-11,19-21,24,26-27,29-32H,3-4,9H2,1-2H3/t19-,20-,21+,24-,26+/m0/s1
InChIKey
NSUHKBNUFZSKRR-BXXVLEOKSA-N
Compound name
butyl (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.1581 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.16538 222.3
[M+Na]+ 555.14732 226.9
[M-H]- 531.15082 228.2
[M+NH4]+ 550.19192 222.3
[M+K]+ 571.12126 228.7
[M+H-H2O]+ 515.15536 211.6
[M+HCOO]- 577.15630 230.3
[M+CH3COO]- 591.17195 243.5
[M+Na-2H]- 553.13277 219.6
[M]+ 532.15755 228.9
[M]- 532.15865 228.9
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.