CID 5488587

Cassiglucin

Structural Information

Molecular Formula
C28H32O17
SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O
InChI
InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)32)24-26(19(35)17-12(33)5-10(31)6-14(17)41-24)45-28-23(39)21(37)25(16(8-30)43-28)44-27-22(38)20(36)18(34)15(7-29)42-27/h2-6,15-16,18,20-23,25,27-34,36-39H,7-8H2,1H3/t15-,16-,18+,20+,21-,22-,23-,25-,27+,28+/m1/s1
InChIKey
YFTRUHDULQIREQ-JHAQKXAFSA-N
Compound name
3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.16394 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.17122 240.5
[M+Na]+ 663.15316 244.2
[M-H]- 639.15666 236.2
[M+NH4]+ 658.19776 241.9
[M+K]+ 679.12710 240.3
[M+H-H2O]+ 623.16120 234.0
[M+HCOO]- 685.16214 243.7
[M+CH3COO]- 699.17779 247.6
[M+Na-2H]- 661.13861 263.8
[M]+ 640.16339 249.0
[M]- 640.16449 249.0
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.