CID 10698716

Chembl551120

Structural Information

Molecular Formula
C27H30O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)C)O)O)O)O)O
InChI
InChI=1S/C27H30O15/c1-8-17(32)20(35)22(37)26(38-8)42-25-21(36)18(33)9(2)39-27(25)41-24-19(34)16-14(31)6-11(28)7-15(16)40-23(24)10-3-4-12(29)13(30)5-10/h3-9,17-18,20-22,25-33,35-37H,1-2H3/t8-,9-,17-,18-,20+,21+,22+,25+,26-,27-/m0/s1
InChIKey
SEEGVLYKLLCFTK-AQNZCLFOSA-N
Compound name
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

47
Patents

594.15845 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.16573 234.3
[M+Na]+ 617.14767 238.6
[M-H]- 593.15117 230.1
[M+NH4]+ 612.19227 235.9
[M+K]+ 633.12161 234.2
[M+H-H2O]+ 577.15571 227.5
[M+HCOO]- 639.15665 237.9
[M+CH3COO]- 653.17230 242.0
[M+Na-2H]- 615.13312 258.0
[M]+ 594.15790 244.4
[M]- 594.15900 244.4
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