CID 101999901

3-[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one

Structural Information

Molecular Formula
C33H42O15
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(OC4=C(C(=CC(=C4C3=O)O)O)CCC(C)(C)O)C5=CC=C(C=C5)OC)C)O)O)O)O)O
InChI
InChI=1S/C33H42O15/c1-13-21(36)24(39)26(41)31(44-13)48-30-25(40)22(37)14(2)45-32(30)47-29-23(38)20-19(35)12-18(34)17(10-11-33(3,4)42)28(20)46-27(29)15-6-8-16(43-5)9-7-15/h6-9,12-14,21-22,24-26,30-32,34-37,39-42H,10-11H2,1-5H3/t13-,14-,21-,22-,24+,25+,26+,30+,31-,32-/m0/s1
InChIKey
BVEUNAOFYLSYJU-NLDOALJTSA-N
Compound name
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.2524 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.25968 250.7
[M+Na]+ 701.24162 255.8
[M-H]- 677.24512 247.6
[M+NH4]+ 696.28622 252.6
[M+K]+ 717.21556 248.9
[M+H-H2O]+ 661.24966 243.2
[M+HCOO]- 723.25060 254.3
[M+CH3COO]- 737.26625 258.0
[M+Na-2H]- 699.22707 274.8
[M]+ 678.25185 261.8
[M]- 678.25295 261.8
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.