PubChemLite - 573-44-4 (C34H46O18)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC

InChI

InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3

InChIKey

FFDULTAFAQRACT-UHFFFAOYSA-N

Compound name

2-[4-[6-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-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]+	743.27571	266.1
[M+Na]+	765.25765	268.9
[M-H]-	741.26115	263.8
[M+NH4]+	760.30225	267.8
[M+K]+	781.23159	273.3
[M+H-H2O]+	725.26569	261.0
[M+HCOO]-	787.26663	268.9
[M+CH3COO]-	801.28228	272.2
[M+Na-2H]-	763.24310	284.0
[M]+	742.26788	271.4
[M]-	742.26898	271.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

743.27571

266.1

[M+Na]+

765.25765

268.9

[M-H]-

741.26115

263.8

[M+NH4]+

760.30225

267.8

[M+K]+

781.23159

273.3

[M+H-H2O]+

725.26569

261.0

[M+HCOO]-

787.26663

268.9

[M+CH3COO]-

801.28228

272.2

[M+Na-2H]-

763.24310

284.0

[M]+

742.26788

271.4

[M]-

742.26898

271.4

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

573-44-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe