PubChemLite - S-b-s-r-s (C33H40O13)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC(CO)C(C5=CC(=C(C(=C5)OC)O)OC)O)OC

InChI

InChI=1S/C33H40O13/c1-38-21-7-16(8-22(39-2)29(21)36)28(35)27(13-34)46-33-25(42-5)11-18(12-26(33)43-6)32-20-15-44-31(19(20)14-45-32)17-9-23(40-3)30(37)24(10-17)41-4/h7-12,19-20,27-28,31-32,34-37H,13-15H2,1-6H3

InChIKey

CQPUHIMEOUJAQQ-UHFFFAOYSA-N

Compound name

1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]propane-1,3-diol

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]+	645.25418	245.2
[M+Na]+	667.23612	246.4
[M-H]-	643.23962	255.8
[M+NH4]+	662.28072	244.6
[M+K]+	683.21006	251.1
[M+H-H2O]+	627.24416	237.8
[M+HCOO]-	689.24510	253.9
[M+CH3COO]-	703.26075	265.8
[M+Na-2H]-	665.22157	268.5
[M]+	644.24635	257.3
[M]-	644.24745	257.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.25418

245.2

[M+Na]+

667.23612

246.4

[M-H]-

643.23962

255.8

[M+NH4]+

662.28072

244.6

[M+K]+

683.21006

251.1

[M+H-H2O]+

627.24416

237.8

[M+HCOO]-

689.24510

253.9

[M+CH3COO]-

703.26075

265.8

[M+Na-2H]-

665.22157

268.5

[M]+

644.24635

257.3

[M]-

644.24745

257.3

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

S-b-s-r-s

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe