CID 10603540

169132-06-3

Structural Information

Molecular Formula
C28H32O14
SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC(=C(C=C4)O)OC)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O)O
InChI
InChI=1S/C28H32O14/c1-9-21(33)24(36)27(42-28-25(37)23(35)20(32)10(2)40-28)26(39-9)19-14(31)8-17-18(22(19)34)13(30)7-15(41-17)11-4-5-12(29)16(6-11)38-3/h4-10,20-21,23-29,31-37H,1-3H3/t9-,10-,20-,21+,23+,24+,25+,26+,27-,28-/m0/s1
InChIKey
KLULJHGQHYLYGV-FCBWYYRWSA-N
Compound name
6-[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

592.1792 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.18648 236.1
[M+Na]+ 615.16842 240.7
[M-H]- 591.17192 232.0
[M+NH4]+ 610.21302 237.8
[M+K]+ 631.14236 235.5
[M+H-H2O]+ 575.17646 229.0
[M+HCOO]- 637.17740 239.8
[M+CH3COO]- 651.19305 243.8
[M+Na-2H]- 613.15387 259.9
[M]+ 592.17865 247.0
[M]- 592.17975 247.0
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.