CID 72734295

C20495

Structural Information

Molecular Formula
C27H31O15
SMILES
C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
InChI
InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)38-12-5-14(31)13-7-16(40-27-24(37)22(35)20(33)18(9-29)42-27)25(39-15(13)6-12)10-1-3-11(30)4-2-10/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
InChIKey
WPXSQNMAMZEQBN-ZOTFFYTFSA-O
Compound name
(2S,3R,4S,5S,6R)-2-[5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-7-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.1663 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.17358 233.2
[M+Na]+ 618.15552 238.8
[M-H]- 594.15902 227.8
[M+NH4]+ 613.20012 235.7
[M+K]+ 634.12946 235.3
[M+H-H2O]+ 578.16356 226.9
[M+HCOO]- 640.16450 237.7
[M+CH3COO]- 654.18015 241.7
[M+Na-2H]- 616.14097 258.1
[M]+ 595.16575 254.1
[M]- 595.16685 254.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.