CID 49770803

[(2r,3r,4r,5r)-2,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3r,4s,5r,6r)-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]oxy-chromen-3-yl]oxy-tetrahydropyran-3-yl] acetate

Structural Information

Molecular Formula
C27H28O17
SMILES
CC(=O)O[C@@H]1[C@@H]([C@H](C(O[C@H]1O)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4[C@@H]([C@H]([C@H]([C@@H](O4)O)O)O)O)C5=CC=C(C=C5)O)O)O
InChI
InChI=1S/C27H28O17/c1-8(28)39-23-17(33)20(36)27(44-25(23)38)42-22-15(31)14-12(30)6-11(40-26-19(35)16(32)18(34)24(37)43-26)7-13(14)41-21(22)9-2-4-10(29)5-3-9/h2-7,16-20,23-27,29-30,32-38H,1H3/t16-,17+,18+,19+,20+,23+,24+,25+,26?,27?/m0/s1
InChIKey
NSHLHQYRTCNOSL-HSRXNMCLSA-N
Compound name
[(2R,3R,4R,5R)-2,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

624.1326 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.13988 238.7
[M+Na]+ 647.12182 241.7
[M-H]- 623.12532 235.2
[M+NH4]+ 642.16642 240.1
[M+K]+ 663.09576 237.6
[M+H-H2O]+ 607.12986 231.3
[M+HCOO]- 669.13080 241.9
[M+CH3COO]- 683.14645 245.9
[M+Na-2H]- 645.10727 261.8
[M]+ 624.13205 248.7
[M]- 624.13315 248.7
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.