PubChemLite - Neogitogenin 3-[glucosyl-(1->2)-glucosyl-(1->4)-galactoside] (C45H74O19)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)OC1

InChI

InChI=1S/C45H74O19/c1-18-7-10-45(57-17-18)19(2)30-26(64-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)58-40-37(56)35(54)38(29(16-48)61-40)62-42-39(34(53)32(51)28(15-47)60-42)63-41-36(55)33(52)31(50)27(14-46)59-41/h18-42,46-56H,5-17H2,1-4H3

InChIKey

CGORMVKERVDQKF-UHFFFAOYSA-N

Compound name

2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(15-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-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]+	919.48968	298.6
[M+Na]+	941.47162	298.2
[M-H]-	917.47512	293.0
[M+NH4]+	936.51622	298.5
[M+K]+	957.44556	305.2
[M+H-H2O]+	901.47966	297.6
[M+HCOO]-	963.48060	299.0
[M+CH3COO]-	977.49625	301.5
[M+Na-2H]-	939.45707	318.4
[M]+	918.48185	298.3
[M]-	918.48295	298.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

919.48968

298.6

[M+Na]+

941.47162

298.2

[M-H]-

917.47512

293.0

[M+NH4]+

936.51622

298.5

[M+K]+

957.44556

305.2

[M+H-H2O]+

901.47966

297.6

[M+HCOO]-

963.48060

299.0

[M+CH3COO]-

977.49625

301.5

[M+Na-2H]-

939.45707

318.4

[M]+

918.48185

298.3

[M]-

918.48295

298.3

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

Neogitogenin 3-[glucosyl-(1->2)-glucosyl-(1->4)-galactoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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