PubChemLite - Chinenoside i (C49H80O23)

Structural Information

Molecular Formula

SMILES

CC1C2C(CC3C2(CCC4C3CC(=O)C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)OC8C(C(C(CO8)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O

InChI

InChI=1S/C49H80O23/c1-19(15-64-44-40(61)36(57)35(56)30(14-50)69-44)5-10-49(63)20(2)32-29(72-49)13-24-22-12-26(51)25-11-21(6-8-47(25,3)23(22)7-9-48(24,32)4)68-46-41(62)37(58)42(71-45-39(60)34(55)28(53)17-66-45)31(70-46)18-67-43-38(59)33(54)27(52)16-65-43/h19-25,27-46,50,52-63H,5-18H2,1-4H3

InChIKey

JLPOKVNPMNEDMF-UHFFFAOYSA-N

Compound name

16-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one

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]+	1037.5163	313.3
[M+Na]+	1059.4982	313.0
[M-H]-	1035.5017	309.7
[M+NH4]+	1054.5428	313.6
[M+K]+	1075.4722	318.7
[M+H-H2O]+	1019.5063	313.1
[M+HCOO]-	1081.5072	313.7
[M+CH3COO]-	1095.5229	315.8
[M+Na-2H]-	1057.4837	335.0
[M]+	1036.5085	313.1
[M]-	1036.5095	313.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1037.5163

313.3

[M+Na]+

1059.4982

313.0

[M-H]-

1035.5017

309.7

[M+NH4]+

1054.5428

313.6

[M+K]+

1075.4722

318.7

[M+H-H2O]+

1019.5063

313.1

[M+HCOO]-

1081.5072

313.7

[M+CH3COO]-

1095.5229

315.8

[M+Na-2H]-

1057.4837

335.0

[M]+

1036.5085

313.1

[M]-

1036.5095

313.1

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

Chinenoside i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe