PubChemLite - Tuberoside (C34H56O8)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC3C2=CC(C4(C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)O)O)C

InChI

InChI=1S/C34H56O8/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-15-27(36)34(40)16-21(11-14-33(34,6)25(22)12-13-32(23,24)5)41-31-30(39)29(38)28(37)26(17-35)42-31/h7-8,15,18-21,23-31,35-40H,9-14,16-17H2,1-6H3/b8-7+

InChIKey

OHZYISZWOVEBCJ-BQYQJAHWSA-N

Compound name

2-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-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]+	593.40478	244.9
[M+Na]+	615.38672	243.4
[M-H]-	591.39022	242.7
[M+NH4]+	610.43132	253.0
[M+K]+	631.36066	240.9
[M+H-H2O]+	575.39476	241.2
[M+HCOO]-	637.39570	235.1
[M+CH3COO]-	651.41135	255.7
[M+Na-2H]-	613.37217	235.3
[M]+	592.39695	238.2
[M]-	592.39805	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.40478

244.9

[M+Na]+

615.38672

243.4

[M-H]-

591.39022

242.7

[M+NH4]+

610.43132

253.0

[M+K]+

631.36066

240.9

[M+H-H2O]+

575.39476

241.2

[M+HCOO]-

637.39570

235.1

[M+CH3COO]-

651.41135

255.7

[M+Na-2H]-

613.37217

235.3

[M]+

592.39695

238.2

[M]-

592.39805

238.2

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

Tuberoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe