PubChemLite - Nsc189675 (C26H32O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O

InChI

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

InChIKey

AAGCATAPYOEULE-UHFFFAOYSA-N

Compound name

4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-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]+	521.20174	222.9
[M+Na]+	543.18368	231.4
[M+NH4]+	538.22828	224.4
[M+K]+	559.15762	231.7
[M-H]-	519.18718	227.4
[M+Na-2H]-	541.16913	222.1
[M]+	520.19391	224.8
[M]-	520.19501	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.20174

222.9

[M+Na]+

543.18368

231.4

[M+NH4]+

538.22828

224.4

[M+K]+

559.15762

231.7

[M-H]-

519.18718

227.4

[M+Na-2H]-

541.16913

222.1

[M]+

520.19391

224.8

[M]-

520.19501

224.8

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

Nsc189675

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe