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 315.6
[M+Na]+ 1073.5139 315.4
[M-H]- 1049.5174 310.9
[M+NH4]+ 1068.5585 316.0
[M+K]+ 1089.4879 322.7
[M+H-H2O]+ 1033.5220 318.1
[M+HCOO]- 1095.5229 316.0
[M+CH3COO]- 1109.5386 318.0
[M+Na-2H]- 1071.4994 337.6
[M]+ 1050.5242 316.1
[M]- 1050.5252 316.1
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.