CID 5282151

64820-99-1

Structural Information

Molecular Formula
C27H30O14
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]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1
InChIKey
LYGPBZVKGHHTIE-HUBYJIGHSA-N
Compound name
8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

36
References

110
Patents

578.1636 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.17088 232.0
[M+Na]+ 601.15282 236.2
[M-H]- 577.15632 227.4
[M+NH4]+ 596.19742 233.5
[M+K]+ 617.12676 232.3
[M+H-H2O]+ 561.16086 224.5
[M+HCOO]- 623.16180 235.5
[M+CH3COO]- 637.17745 239.6
[M+Na-2H]- 599.13827 255.4
[M]+ 578.16305 242.2
[M]- 578.16415 242.3
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