CID 6476336

.beta.-d-glucopyranoside, 2-(4-hydroxy-3-methoxyphenyl)ethyl 3-o-(6-deoxy-.alpha.-l-mannopyranosyl)-4-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]2OC(=O)/C=C/C3=CC(=C(C=C3)OC)O)CO)OCCC4=CC(=C(C=C4)O)OC)O)O)O)O
InChI
InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(43-15)46-29-27(39)30(42-11-10-17-4-7-18(33)21(13-17)41-3)44-22(14-32)28(29)45-23(35)9-6-16-5-8-20(40-2)19(34)12-16/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29+,30+,31-/m0/s1
InChIKey
BSAUQCGNXAGFTD-CNMJWYMJSA-N
Compound name
[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (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]+ 653.24398 246.8
[M+Na]+ 675.22592 250.2
[M-H]- 651.22942 243.1
[M+NH4]+ 670.27052 247.7
[M+K]+ 691.19986 243.2
[M+H-H2O]+ 635.23396 235.6
[M+HCOO]- 697.23490 249.4
[M+CH3COO]- 711.25055 264.7
[M+Na-2H]- 673.21137 269.8
[M]+ 652.23615 254.4
[M]- 652.23725 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.