CID 101021023

3-[(2s,3r,4s,5r,6s)-5-[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Structural Information

Molecular Formula
C32H38O18
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[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O
InChI
InChI=1S/C32H38O18/c1-11-19(36)21(38)23(40)29(45-11)47-15-7-16(35)18-17(8-15)48-26(13-3-5-14(34)6-4-13)27(20(18)37)50-30-24(41)22(39)25(12(2)46-30)49-31-28(42)32(43,9-33)10-44-31/h3-8,11-12,19,21-25,28-31,33-36,38-43H,9-10H2,1-2H3/t11-,12-,19-,21+,22-,23+,24+,25-,28-,29-,30-,31-,32+/m0/s1
InChIKey
ACJZLOBTPAETBY-LJIYXCCWSA-N
Compound name
3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.2058 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.21308 253.0
[M+Na]+ 733.19502 256.9
[M-H]- 709.19852 250.6
[M+NH4]+ 728.23962 255.0
[M+K]+ 749.16896 256.5
[M+H-H2O]+ 693.20306 248.2
[M+HCOO]- 755.20400 256.5
[M+CH3COO]- 769.21965 260.1
[M+Na-2H]- 731.18047 274.8
[M]+ 710.20525 261.9
[M]- 710.20635 261.9
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.