Meta-o-dealkylated lactam-glucuronide (C21H25F3N2O10)

Structural Information

Molecular Formula

SMILES

C1CC(NC(=O)C1)CNC(=O)C2=C(C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)OCC(F)(F)F

InChI

InChI=1S/C21H25F3N2O10/c22-21(23,24)8-34-12-5-4-10(35-20-16(30)14(28)15(29)17(36-20)19(32)33)6-11(12)18(31)25-7-9-2-1-3-13(27)26-9/h4-6,9,14-17,20,28-30H,1-3,7-8H2,(H,25,31)(H,26,27)(H,32,33)/t9?,14-,15-,16+,17-,20+/m0/s1

InChIKey

YTKPDRAZWUMWAB-VHHJDAJTSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[(6-oxopiperidin-2-yl)methylcarbamoyl]-4-(2,2,2-trifluoroethoxy)phenoxy]oxane-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]+	523.153376	213.3
[M+Na]+	545.135318	214.0
[M-H]-	521.138824	210.7
[M+NH4]+	540.179923	211.8
[M+K]+	561.109258	213.1
[M+H-H2O]+	505.143360	201.9
[M+HCOO]-	567.144301	214.6
[M+CH3COO]-	581.159951	238.3
[M+Na-2H]-	543.120766	208.1
[M]+	522.14555142	205.5
[M]-	522.14664858	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.153376

213.3

[M+Na]+

545.135318

214.0

[M-H]-

521.138824

210.7

[M+NH4]+

540.179923

211.8

[M+K]+

561.109258

213.1

[M+H-H2O]+

505.143360

201.9

[M+HCOO]-

567.144301

214.6

[M+CH3COO]-

581.159951

238.3

[M+Na-2H]-

543.120766

208.1

[M]+

522.14555142

205.5

[M]-

522.14664858

205.5

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

Meta-o-dealkylated lactam-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe