CID 21607144

Schembl7644207

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)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C6=CC=C(C=C6)O)O)O)O)O
InChI
InChI=1S/C32H38O18/c1-10-19(36)23(40)26(43)31(45-10)47-14-7-15(34)18-17(8-14)48-27(12-3-5-13(33)6-4-12)28(22(18)39)49-32-29(24(41)20(37)11(2)46-32)50-30-25(42)21(38)16(35)9-44-30/h3-8,10-11,16,19-21,23-26,29-38,40-43H,9H2,1-2H3/t10-,11-,16+,19-,20-,21-,23+,24+,25+,26+,29+,30-,31-,32-/m0/s1
InChIKey
MRMCTOUWTYMNOX-DETDWBCYSA-N
Compound name
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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

4
Patents

710.2058 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.21308 255.0
[M+Na]+ 733.19502 258.2
[M-H]- 709.19852 250.8
[M+NH4]+ 728.23962 256.5
[M+K]+ 749.16896 255.2
[M+H-H2O]+ 693.20306 250.7
[M+HCOO]- 755.20400 258.0
[M+CH3COO]- 769.21965 261.5
[M+Na-2H]- 731.18047 280.2
[M]+ 710.20525 264.9
[M]- 710.20635 264.9
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

patents stripe