CID 90657741

Genistin 7-gentiobioside

Structural Information

Molecular Formula
C27H30O15
SMILES
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C27H30O15/c28-7-16-20(32)22(34)24(36)26(41-16)39-9-17-21(33)23(35)25(37)27(42-17)40-12-5-14(30)18-15(6-12)38-8-13(19(18)31)10-1-3-11(29)4-2-10/h1-6,8,16-17,20-30,32-37H,7,9H2/t16-,17-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
InChIKey
YKBIHKIVJICDCU-UMUUNPGWSA-N
Compound name
5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

594.15845 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.16573 234.5
[M+Na]+ 617.14767 238.1
[M-H]- 593.15117 229.7
[M+NH4]+ 612.19227 235.7
[M+K]+ 633.12161 234.6
[M+H-H2O]+ 577.15571 226.7
[M+HCOO]- 639.15665 237.7
[M+CH3COO]- 653.17230 241.8
[M+Na-2H]- 615.13312 257.0
[M]+ 594.15790 243.5
[M]- 594.15900 243.5
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.