PubChemLite - Typhaneoside (C34H42O20)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O

InChI

InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3

InChIKey

POMAQDQEVHXLGT-UHFFFAOYSA-N

Compound name

3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-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]+	771.23418	263.7
[M+Na]+	793.21612	267.2
[M-H]-	769.21962	260.2
[M+NH4]+	788.26072	265.4
[M+K]+	809.19006	263.5
[M+H-H2O]+	753.22416	260.7
[M+HCOO]-	815.22510	266.7
[M+CH3COO]-	829.24075	270.0
[M+Na-2H]-	791.20157	289.8
[M]+	770.22635	273.2
[M]-	770.22745	273.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

771.23418

263.7

[M+Na]+

793.21612

267.2

[M-H]-

769.21962

260.2

[M+NH4]+

788.26072

265.4

[M+K]+

809.19006

263.5

[M+H-H2O]+

753.22416

260.7

[M+HCOO]-

815.22510

266.7

[M+CH3COO]-

829.24075

270.0

[M+Na-2H]-

791.20157

289.8

[M]+

770.22635

273.2

[M]-

770.22745

273.2

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

Typhaneoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe