CID 163063246

(2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-[[(2r,4s)-4-methoxy-2-(4-methoxyphenyl)-6,8-dimethyl-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2h-chromen-7-yl]oxy]oxane-3,4,5-triol

Structural Information

Molecular Formula
C31H42O15
SMILES
CC1=C2C(=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H](C[C@@H](O2)C5=CC=C(C=C5)OC)OC
InChI
InChI=1S/C31H42O15/c1-12-27(45-30-25(38)23(36)21(34)18(10-32)43-30)13(2)29(46-31-26(39)24(37)22(35)19(11-33)44-31)20-17(41-4)9-16(42-28(12)20)14-5-7-15(40-3)8-6-14/h5-8,16-19,21-26,30-39H,9-11H2,1-4H3/t16-,17+,18-,19-,21-,22-,23+,24+,25-,26-,30+,31+/m1/s1
InChIKey
MQPDBDMSPVPGHL-PURGIIITSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,4S)-4-methoxy-2-(4-methoxyphenyl)-6,8-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.2524 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.25968 248.2
[M+Na]+ 677.24162 251.5
[M-H]- 653.24512 243.0
[M+NH4]+ 672.28622 249.1
[M+K]+ 693.21556 247.0
[M+H-H2O]+ 637.24966 241.2
[M+HCOO]- 699.25060 250.9
[M+CH3COO]- 713.26625 254.7
[M+Na-2H]- 675.22707 272.5
[M]+ 654.25185 255.7
[M]- 654.25295 255.7
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.