PubChemLite - Melongoside o (C45H74O19)

Structural Information

Molecular Formula

SMILES

CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O

InChI

InChI=1S/C45H74O19/c1-19(18-58-40-36(54)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-38(56)39(33(51)29(17-48)62-42)63-41-37(55)35(53)32(50)28(16-47)61-41/h5,19-20,22-42,46-57H,6-18H2,1-4H3

InChIKey

BEYZWBAAOITTJU-UHFFFAOYSA-N

Compound name

2-[4-[16-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-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	296.0
[M+Na]+	941.47162	296.6
[M-H]-	917.47512	292.0
[M+NH4]+	936.51622	296.4
[M+K]+	957.44556	301.6
[M+H-H2O]+	901.47966	292.5
[M+HCOO]-	963.48060	297.0
[M+CH3COO]-	977.49625	299.5
[M+Na-2H]-	939.45707	315.8
[M]+	918.48185	297.1
[M]-	918.48295	297.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

919.48968

296.0

[M+Na]+

941.47162

296.6

[M-H]-

917.47512

292.0

[M+NH4]+

936.51622

296.4

[M+K]+

957.44556

301.6

[M+H-H2O]+

901.47966

292.5

[M+HCOO]-

963.48060

297.0

[M+CH3COO]-

977.49625

299.5

[M+Na-2H]-

939.45707

315.8

[M]+

918.48185

297.1

[M]-

918.48295

297.1

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

Melongoside o

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe