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]+ 1213.584776 333.1
[M+Na]+ 1235.566718 334.4
[M-H]- 1211.570224 330.2
[M+NH4]+ 1230.611323 334.4
[M+K]+ 1251.540658 340.7
[M+H-H2O]+ 1195.574760 339.4
[M+HCOO]- 1257.575701 334.0
[M+CH3COO]- 1271.591351 335.3
[M+Na-2H]- 1233.552166 357.8
[M]+ 1212.57695142 334.4
[M]- 1212.57804858 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.