Trigoneoside viii (C44H72O18)

Structural Information

Molecular Formula

SMILES

CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CC(C(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)O)C)C)CCC(C)COC8C(C(C(C(O8)CO)O)O)O

InChI

InChI=1S/C44H72O18/c1-18(15-56-41-38(54)35(51)33(49)29(14-45)61-41)5-8-26-19(2)31-28(59-26)12-23-21-7-6-20-11-27(24(46)13-44(20,4)22(21)9-10-43(23,31)3)60-42-39(55)36(52)34(50)30(62-42)17-58-40-37(53)32(48)25(47)16-57-40/h18,20-25,27-42,45-55H,5-17H2,1-4H3

InChIKey

AALVUUMVCUHIRJ-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-6-[4-[15-hydroxy-7,9,13-trimethyl-16-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]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]+	889.479136	292.0
[M+Na]+	911.461078	292.4
[M-H]-	887.464584	287.5
[M+NH4]+	906.505683	292.4
[M+K]+	927.435018	298.6
[M+H-H2O]+	871.469120	288.3
[M+HCOO]-	933.470061	293.0
[M+CH3COO]-	947.485711	295.7
[M+Na-2H]-	909.446526	311.8
[M]+	888.47131142	293.9
[M]-	888.47240858	293.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

889.479136

292.0

[M+Na]+

911.461078

292.4

[M-H]-

887.464584

287.5

[M+NH4]+

906.505683

292.4

[M+K]+

927.435018

298.6

[M+H-H2O]+

871.469120

288.3

[M+HCOO]-

933.470061

293.0

[M+CH3COO]-

947.485711

295.7

[M+Na-2H]-

909.446526

311.8

[M]+

888.47131142

293.9

[M]-

888.47240858

293.9

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

Trigoneoside viii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe