CID 85212494

12-ketoporrigenin 3-[4'-(2''-glucosyl-3''-xylosyl)-glucosyl)-galactoside]

Structural Information

Molecular Formula
C50H80O24
SMILES
CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)O)C)C)OC1
InChI
InChI=1S/C50H80O24/c1-18-5-8-50(66-16-18)19(2)32-27(74-50)11-23-21-10-25(54)24-9-20(6-7-48(24,3)22(21)12-31(56)49(23,32)4)67-45-40(64)37(61)41(30(15-53)70-45)71-47-43(73-46-39(63)36(60)34(58)28(13-51)68-46)42(35(59)29(14-52)69-47)72-44-38(62)33(57)26(55)17-65-44/h18-30,32-47,51-55,57-64H,5-17H2,1-4H3
InChIKey
IFYPEMBRZJCTHR-UHFFFAOYSA-N
Compound name
16-[3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1064.5039 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1065.5112 316.3
[M+Na]+ 1087.4931 316.3
[M-H]- 1063.4966 312.1
[M+NH4]+ 1082.5377 316.8
[M+K]+ 1103.4671 323.0
[M+H-H2O]+ 1047.5012 319.4
[M+HCOO]- 1109.5021 316.9
[M+CH3COO]- 1123.5178 318.8
[M+Na-2H]- 1085.4786 338.6
[M]+ 1064.5034 316.7
[M]- 1064.5044 316.7
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.