CID 131751544

B-chlorogenin 3-[4-(2-((3-glucosyl)glucosyl-3-xylosyl)-glucosyl)-galactoside]

Structural Information

Molecular Formula
C56H92O28
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(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)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)O)C)C)OC1
InChI
InChI=1S/C56H92O28/c1-20-5-10-56(74-18-20)21(2)34-29(84-56)13-25-23-12-27(61)26-11-22(6-8-54(26,3)24(23)7-9-55(25,34)4)75-50-43(71)40(68)45(33(17-60)79-50)80-53-48(47(38(66)32(16-59)78-53)82-49-41(69)35(63)28(62)19-73-49)83-52-44(72)46(37(65)31(15-58)77-52)81-51-42(70)39(67)36(64)30(14-57)76-51/h20-53,57-72H,5-19H2,1-4H3
InChIKey
GRTVHADQQMGAAO-UHFFFAOYSA-N
Compound name
2-[2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1212.5775 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1213.5848 333.1
[M+Na]+ 1235.5667 334.4
[M-H]- 1211.5702 330.2
[M+NH4]+ 1230.6113 334.4
[M+K]+ 1251.5407 340.7
[M+H-H2O]+ 1195.5748 339.4
[M+HCOO]- 1257.5757 334.0
[M+CH3COO]- 1271.5914 335.3
[M+Na-2H]- 1233.5522 357.8
[M]+ 1212.5770 334.4
[M]- 1212.5780 334.4
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.