CID 21636256

(2s,3r,4s,5s,6r)-2-[[(2r,4s)-4-hydroxy-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]-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

Molecular Formula
C30H40O15
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)O
InChI
InChI=1S/C30H40O15/c1-11-26(44-29-24(38)22(36)20(34)17(9-31)42-29)12(2)28(45-30-25(39)23(37)21(35)18(10-32)43-30)19-15(33)8-16(41-27(11)19)13-4-6-14(40-3)7-5-13/h4-7,15-18,20-25,29-39H,8-10H2,1-3H3/t15-,16+,17+,18+,20+,21+,22-,23-,24+,25+,29-,30-/m0/s1
InChIKey
WZHCAAJIMBUYAS-KXKATYLASA-N
Compound name
(2S,3R,4S,5S,6R)-2-[[(2R,4S)-4-hydroxy-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]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.2367 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.24398 243.9
[M+Na]+ 663.22592 247.2
[M-H]- 639.22942 238.5
[M+NH4]+ 658.27052 244.8
[M+K]+ 679.19986 243.4
[M+H-H2O]+ 623.23396 237.0
[M+HCOO]- 685.23490 246.6
[M+CH3COO]- 699.25055 250.5
[M+Na-2H]- 661.21137 268.3
[M]+ 640.23615 251.3
[M]- 640.23725 251.3
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.