CID 5319938

Multiflorin b

Structural Information

Molecular Formula
C27H30O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C27H30O15/c1-9-23(41-27-21(36)19(34)17(32)15(8-28)40-27)20(35)22(37)26(38-9)42-25-18(33)16-13(31)6-12(30)7-14(16)39-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17,19-23,26-32,34-37H,8H2,1H3/t9-,15+,17+,19-,20-,21+,22+,23-,26-,27-/m0/s1
InChIKey
ZCSDEGFPWXFQLB-WRHRXROUSA-N
Compound name
3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

29
Patents

594.15845 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.16573 234.4
[M+Na]+ 617.14767 238.3
[M-H]- 593.15117 229.9
[M+NH4]+ 612.19227 235.8
[M+K]+ 633.12161 234.4
[M+H-H2O]+ 577.15571 227.1
[M+HCOO]- 639.15665 237.8
[M+CH3COO]- 653.17230 241.9
[M+Na-2H]- 615.13312 257.5
[M]+ 594.15790 243.9
[M]- 594.15900 243.9
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