Udonitrectag (C20H19NO5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H]2[C@@H]3O[C@@H]([C@H](O3)C(=O)O)C(=O)N2CC4=CC=CC=C4

InChI

InChI=1S/C20H19NO5/c22-18-16-17(19(23)24)26-20(25-16)15(11-13-7-3-1-4-8-13)21(18)12-14-9-5-2-6-10-14/h1-10,15-17,20H,11-12H2,(H,23,24)/t15-,16+,17+,20-/m1/s1

InChIKey

SEKGLVUAECPQQM-NHAYFPRASA-N

Compound name

(1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-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]+	354.133576	181.1
[M+Na]+	376.115518	187.1
[M-H]-	352.119024	188.6
[M+NH4]+	371.160123	192.0
[M+K]+	392.089458	184.9
[M+H-H2O]+	336.123560	172.9
[M+HCOO]-	398.124501	194.9
[M+CH3COO]-	412.140151	190.8
[M+Na-2H]-	374.100966	182.6
[M]+	353.12575142	182.0
[M]-	353.12684858	182.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

354.133576

181.1

[M+Na]+

376.115518

187.1

[M-H]-

352.119024

188.6

[M+NH4]+

371.160123

192.0

[M+K]+

392.089458

184.9

[M+H-H2O]+

336.123560

172.9

[M+HCOO]-

398.124501

194.9

[M+CH3COO]-

412.140151

190.8

[M+Na-2H]-

374.100966

182.6

[M]+

353.12575142

182.0

[M]-

353.12684858

182.0

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

Udonitrectag

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe