PubChemLite - B-chlorogenin 3-[2'',4''-dirhamnosylglucoside] (C45H74O17)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)O)C)C)OC1

InChI

InChI=1S/C45H74O17/c1-18-7-12-45(55-17-18)19(2)30-28(62-45)15-25-23-14-27(47)26-13-22(8-10-43(26,5)24(23)9-11-44(25,30)6)58-42-39(61-41-36(53)34(51)32(49)21(4)57-41)37(54)38(29(16-46)59-42)60-40-35(52)33(50)31(48)20(3)56-40/h18-42,46-54H,7-17H2,1-6H3

InChIKey

AXDIWOQMQMPLJH-UHFFFAOYSA-N

Compound name

2-[4-hydroxy-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)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	887.49988	296.5
[M+Na]+	909.48182	296.4
[M-H]-	885.48532	291.1
[M+NH4]+	904.52642	296.6
[M+K]+	925.45576	302.5
[M+H-H2O]+	869.48986	295.1
[M+HCOO]-	931.49080	297.2
[M+CH3COO]-	945.50645	299.7
[M+Na-2H]-	907.46727	316.4
[M]+	886.49205	297.6
[M]-	886.49315	297.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

887.49988

296.5

[M+Na]+

909.48182

296.4

[M-H]-

885.48532

291.1

[M+NH4]+

904.52642

296.6

[M+K]+

925.45576

302.5

[M+H-H2O]+

869.48986

295.1

[M+HCOO]-

931.49080

297.2

[M+CH3COO]-

945.50645

299.7

[M+Na-2H]-

907.46727

316.4

[M]+

886.49205

297.6

[M]-

886.49315

297.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

B-chlorogenin 3-[2'',4''-dirhamnosylglucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe