CID 6476337

.beta.-d-glucopyranoside, 2-(4-hydroxy-3-methoxyphenyl)ethyl 3-o-(6-deoxy-.alpha.-l-mannopyranosyl)-6-o-[(2e)-3-(3-hydroxy-4-methoxyphenyl)-1-oxo-2-propenyl]-

Structural Information

Molecular Formula
C31H40O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)OC)COC(=O)/C=C/C4=CC(=C(C=C4)OC)O)O)O)O)O
InChI
InChI=1S/C31H40O15/c1-15-24(35)26(37)27(38)31(44-15)46-29-25(36)22(14-43-23(34)9-6-16-5-8-20(40-2)19(33)12-16)45-30(28(29)39)42-11-10-17-4-7-18(32)21(13-17)41-3/h4-9,12-13,15,22,24-33,35-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29-,30+,31-/m0/s1
InChIKey
YRJXXSNZBARBSO-ZXLVUZSHSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

652.2367 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.243976 246.8
[M+Na]+ 675.225918 250.2
[M-H]- 651.229424 243.1
[M+NH4]+ 670.270523 247.7
[M+K]+ 691.199858 243.2
[M+H-H2O]+ 635.233960 235.6
[M+HCOO]- 697.234901 249.4
[M+CH3COO]- 711.250551 264.7
[M+Na-2H]- 673.211366 269.8
[M]+ 652.23615142 254.4
[M]- 652.23724858 254.4
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.