CID 13577326

Rhodalidin

Structural Information

Molecular Formula
C26H28O16
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C(C3=C2OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O
InChI
InChI=1S/C26H28O16/c27-6-13-16(33)18(35)20(37)26(39-13)42-24-17(34)14-10(29)5-11(30)22(41-25-19(36)15(32)12(31)7-38-25)23(14)40-21(24)8-1-3-9(28)4-2-8/h1-5,12-13,15-16,18-20,25-33,35-37H,6-7H2/t12-,13-,15+,16-,18+,19-,20-,25+,26+/m1/s1
InChIKey
KAMNGBDKYCAJCF-BPCHNOSOSA-N
Compound name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

596.13776 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.14504 232.6
[M+Na]+ 619.12698 236.2
[M-H]- 595.13048 227.9
[M+NH4]+ 614.17158 233.9
[M+K]+ 635.10092 233.0
[M+H-H2O]+ 579.13502 225.6
[M+HCOO]- 641.13596 235.9
[M+CH3COO]- 655.15161 240.0
[M+Na-2H]- 617.11243 255.5
[M]+ 596.13721 241.2
[M]- 596.13831 241.2
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