Lindleyin [m+h]+ (C23H26O11)

Structural Information

Molecular Formula

SMILES

CC(=O)CCC1=CC=C(C=C1)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O

InChI

InChI=1S/C23H26O11/c1-11(24)2-3-12-4-6-14(7-5-12)33-23-21(30)20(29)19(28)17(34-23)10-32-22(31)13-8-15(25)18(27)16(26)9-13/h4-9,17,19-21,23,25-30H,2-3,10H2,1H3

InChIKey

BJYRNIFAMMOVGW-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-[4-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

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]+	479.154796	207.3
[M+Na]+	501.136738	210.1
[M-H]-	477.140244	209.8
[M+NH4]+	496.181343	209.0
[M+K]+	517.110678	210.1
[M+H-H2O]+	461.144780	198.1
[M+HCOO]-	523.145721	215.5
[M+CH3COO]-	537.161371	229.3
[M+Na-2H]-	499.122186	202.1
[M]+	478.14697142	208.9
[M]-	478.14806858	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.154796

207.3

[M+Na]+

501.136738

210.1

[M-H]-

477.140244

209.8

[M+NH4]+

496.181343

209.0

[M+K]+

517.110678

210.1

[M+H-H2O]+

461.144780

198.1

[M+HCOO]-

523.145721

215.5

[M+CH3COO]-

537.161371

229.3

[M+Na-2H]-

499.122186

202.1

[M]+

478.14697142

208.9

[M]-

478.14806858

208.9

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

Lindleyin [m+h]+

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe