PubChemLite - (1s,5s,7r)-n~7~-(biphenyl-4-ylmethyl)-n~3~-hydroxy-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide (C20H21N3O5)

Structural Information

Molecular Formula

SMILES

C1[C@H]2[C@@H](O[C@H](O2)CN1C(=O)NO)C(=O)NCC3=CC=C(C=C3)C4=CC=CC=C4

InChI

InChI=1S/C20H21N3O5/c24-19(18-16-11-23(20(25)22-26)12-17(27-16)28-18)21-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16-18,26H,10-12H2,(H,21,24)(H,22,25)/t16-,17-,18+/m0/s1

InChIKey

PPLDARNGJSQINK-OKZBNKHCSA-N

Compound name

(1S,5S,7R)-3-N-hydroxy-7-N-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide

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]+	384.15541	187.2
[M+Na]+	406.13735	190.1
[M-H]-	382.14085	194.3
[M+NH4]+	401.18195	195.9
[M+K]+	422.11129	188.8
[M+H-H2O]+	366.14539	178.2
[M+HCOO]-	428.14633	202.0
[M+CH3COO]-	442.16198	195.3
[M+Na-2H]-	404.12280	189.9
[M]+	383.14758	185.7
[M]-	383.14868	185.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.15541

187.2

[M+Na]+

406.13735

190.1

[M-H]-

382.14085

194.3

[M+NH4]+

401.18195

195.9

[M+K]+

422.11129

188.8

[M+H-H2O]+

366.14539

178.2

[M+HCOO]-

428.14633

202.0

[M+CH3COO]-

442.16198

195.3

[M+Na-2H]-

404.12280

189.9

[M]+

383.14758

185.7

[M]-

383.14868

185.7

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

(1s,5s,7r)-n~7~-(biphenyl-4-ylmethyl)-n~3~-hydroxy-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe