5-hydroxy-6-methoxyduloxetine-glucuronide (C25H29NO9S)

Structural Information

Molecular Formula

SMILES

CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=C2C=CC(=C3OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OC

InChI

InChI=1S/C25H29NO9S/c1-26-11-10-16(18-7-4-12-36-18)33-15-6-3-5-14-13(15)8-9-17(32-2)22(14)34-25-21(29)19(27)20(28)23(35-25)24(30)31/h3-9,12,16,19-21,23,25-29H,10-11H2,1-2H3,(H,30,31)/t16-,19-,20-,21+,23-,25?/m0/s1

InChIKey

YAGXEFDTWYZUEO-SJAIVRKUSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-methoxy-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-yl]oxyoxane-2-carboxylic acid

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]+	520.163576	215.7
[M+Na]+	542.145518	218.3
[M-H]-	518.149024	221.5
[M+NH4]+	537.190123	220.1
[M+K]+	558.119458	217.1
[M+H-H2O]+	502.153560	208.1
[M+HCOO]-	564.154501	224.1
[M+CH3COO]-	578.170151	239.3
[M+Na-2H]-	540.130966	212.8
[M]+	519.15575142	221.8
[M]-	519.15684858	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.163576

215.7

[M+Na]+

542.145518

218.3

[M-H]-

518.149024

221.5

[M+NH4]+

537.190123

220.1

[M+K]+

558.119458

217.1

[M+H-H2O]+

502.153560

208.1

[M+HCOO]-

564.154501

224.1

[M+CH3COO]-

578.170151

239.3

[M+Na-2H]-

540.130966

212.8

[M]+

519.15575142

221.8

[M]-

519.15684858

221.8

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

5-hydroxy-6-methoxyduloxetine-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe