CID 11764950

[(2s,3r,4r,5s,6s)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl] acetate

Structural Information

Molecular Formula
C31H34O16
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)OC(=O)C)OC(=O)C)C5=CC=C(C=C5)O)O)O)O)O
InChI
InChI=1S/C31H34O16/c1-11-21(36)24(39)25(40)30(41-11)45-17-9-18(35)20-19(10-17)46-26(15-5-7-16(34)8-6-15)28(23(20)38)47-31-29(44-14(4)33)27(43-13(3)32)22(37)12(2)42-31/h5-12,21-22,24-25,27,29-31,34-37,39-40H,1-4H3/t11-,12-,21-,22-,24+,25+,27+,29+,30-,31-/m0/s1
InChIKey
FRCCTBPYYAMKIB-REFSOVMKSA-N
Compound name
[(2S,3R,4R,5S,6S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.1847 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.19198 250.4
[M+Na]+ 685.17392 253.7
[M-H]- 661.17742 248.4
[M+NH4]+ 680.21852 252.2
[M+K]+ 701.14786 246.9
[M+H-H2O]+ 645.18196 242.2
[M+HCOO]- 707.18290 253.8
[M+CH3COO]- 721.19855 257.5
[M+Na-2H]- 683.15937 274.3
[M]+ 662.18415 263.8
[M]- 662.18525 263.8
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.