PubChemLite - (C29H34O20S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=O)C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[S+](=O)(O)[O-])O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

InChI

InChI=1S/C29H34O20S/c1-42-15-3-10(4-16(43-2)20(15)33)26-17(46-28-25(38)23(36)21(34)18(8-30)47-28)7-12-13(44-26)5-11(32)6-14(12)45-29-27(49-50(39,40)41)24(37)22(35)19(9-31)48-29/h3-7,18-19,21-25,27-31,34-38H,8-9H2,1-2H3,(H2-,32,33,39,40,41)/t18-,19-,21-,22-,23+,24+,25-,27-,28-,29-/m1/s1

InChIKey

WIVYCQCHGSRGGN-ZWDNEDEWSA-N

Compound name

None

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]+	735.14368	247.8
[M+Na]+	757.12562	253.6
[M-H]-	733.12912	247.2
[M+NH4]+	752.17022	251.6
[M+K]+	773.09956	247.9
[M+H-H2O]+	717.13366	244.2
[M+HCOO]-	779.13460	253.2
[M+CH3COO]-	793.15025	256.9
[M+Na-2H]-	755.11107	278.1
[M]+	734.13585	270.9
[M]-	734.13695	270.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

735.14368

247.8

[M+Na]+

757.12562

253.6

[M-H]-

733.12912

247.2

[M+NH4]+

752.17022

251.6

[M+K]+

773.09956

247.9

[M+H-H2O]+

717.13366

244.2

[M+HCOO]-

779.13460

253.2

[M+CH3COO]-

793.15025

256.9

[M+Na-2H]-

755.11107

278.1

[M]+

734.13585

270.9

[M]-

734.13695

270.9

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe