CID 74193143

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

Structural Information

Molecular Formula
C50H82O23
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)O)O)O)O)C)O)C)C)OC1
InChI
InChI=1S/C50H82O23/c1-19-5-10-50(65-17-19)20(2)32-28(73-50)13-24-22-12-26(54)25-11-21(6-8-48(25,3)23(22)7-9-49(24,32)4)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)27(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3
InChIKey
WRRAISMCUAHXHF-UHFFFAOYSA-N
Compound name
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-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1050.5247 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1051.5320 312.8
[M+Na]+ 1073.5139 310.2
[M+NH4]+ 1068.5585 311.5
[M+K]+ 1089.4879 318.9
[M-H]- 1049.5174 306.3
[M+Na-2H]- 1071.4994 327.5
[M]+ 1050.5242 310.6
[M]- 1050.5252 310.6
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.