Compound np-019105 (C26H34O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O

InChI

InChI=1S/C26H34O11/c1-33-19-8-13(3-5-17(19)29)7-15-12-35-25(16(15)10-27)14-4-6-18(20(9-14)34-2)36-26-24(32)23(31)22(30)21(11-28)37-26/h3-6,8-9,15-16,21-32H,7,10-12H2,1-2H3

InChIKey

KNFOHFRALRKTOJ-UHFFFAOYSA-N

Compound name

2-[4-[4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-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]+	523.217376	221.0
[M+Na]+	545.199318	223.2
[M-H]-	521.202824	227.5
[M+NH4]+	540.243923	221.7
[M+K]+	561.173258	223.6
[M+H-H2O]+	505.207360	212.4
[M+HCOO]-	567.208301	227.8
[M+CH3COO]-	581.223951	238.0
[M+Na-2H]-	543.184766	214.3
[M]+	522.20955142	223.4
[M]-	522.21064858	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.217376

221.0

[M+Na]+

545.199318

223.2

[M-H]-

521.202824

227.5

[M+NH4]+

540.243923

221.7

[M+K]+

561.173258

223.6

[M+H-H2O]+

505.207360

212.4

[M+HCOO]-

567.208301

227.8

[M+CH3COO]-

581.223951

238.0

[M+Na-2H]-

543.184766

214.3

[M]+

522.20955142

223.4

[M]-

522.21064858

223.4

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

Compound np-019105

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe