Torvoside f (C45H74O18)

Structural Information

Molecular Formula

SMILES

CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(=O)C5)C)OC6C(C(C(C(O6)C)O)OC7C(C(C(CO7)O)O)O)O)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)OC

InChI

InChI=1S/C45H74O18/c1-19(17-57-40-37(54)35(52)34(51)30(16-46)61-40)7-12-45(56-6)20(2)31-29(63-45)15-25-23-14-28(26-13-22(47)8-10-43(26,4)24(23)9-11-44(25,31)5)60-42-38(55)39(32(49)21(3)59-42)62-41-36(53)33(50)27(48)18-58-41/h19-21,23-42,46,48-55H,7-18H2,1-6H3

InChIKey

MQHCVIYZFLPTOJ-UHFFFAOYSA-N

Compound name

19-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methoxy-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-16-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]+	903.494776	296.2
[M+Na]+	925.476718	296.3
[M-H]-	901.480224	292.1
[M+NH4]+	920.521323	296.4
[M+K]+	941.450658	300.2
[M+H-H2O]+	885.484760	292.4
[M+HCOO]-	947.485701	297.0
[M+CH3COO]-	961.501351	299.6
[M+Na-2H]-	923.462166	315.8
[M]+	902.48695142	296.9
[M]-	902.48804858	296.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

903.494776

296.2

[M+Na]+

925.476718

296.3

[M-H]-

901.480224

292.1

[M+NH4]+

920.521323

296.4

[M+K]+

941.450658

300.2

[M+H-H2O]+

885.484760

292.4

[M+HCOO]-

947.485701

297.0

[M+CH3COO]-

961.501351

299.6

[M+Na-2H]-

923.462166

315.8

[M]+

902.48695142

296.9

[M]-

902.48804858

296.9

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

Torvoside f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe