PubChemLite - Symplocosin (C26H32O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)O

InChI

InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3

InChIKey

QLJNETOQFQXTLI-UHFFFAOYSA-N

Compound name

2-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-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]+	521.20174	216.8
[M+Na]+	543.18368	219.8
[M-H]-	519.18718	226.5
[M+NH4]+	538.22828	219.7
[M+K]+	559.15762	221.4
[M+H-H2O]+	503.19172	211.2
[M+HCOO]-	565.19266	223.3
[M+CH3COO]-	579.20831	238.8
[M+Na-2H]-	541.16913	210.8
[M]+	520.19391	220.1
[M]-	520.19501	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.20174

216.8

[M+Na]+

543.18368

219.8

[M-H]-

519.18718

226.5

[M+NH4]+

538.22828

219.7

[M+K]+

559.15762

221.4

[M+H-H2O]+

503.19172

211.2

[M+HCOO]-

565.19266

223.3

[M+CH3COO]-

579.20831

238.8

[M+Na-2H]-

541.16913

210.8

[M]+

520.19391

220.1

[M]-

520.19501

220.1

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

Symplocosin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe