PubChemLite - Taniborbactam (C19H28BN3O5)

Structural Information

Molecular Formula

SMILES

B1([C@H](CC2=C(O1)C(=CC=C2)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)O

InChI

InChI=1S/C19H28BN3O5/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)28-20(16)27/h1-3,12,14,16,22,27H,4-11,21H2,(H,23,24)(H,25,26)/t12?,14?,16-/m0/s1

InChIKey

PFZUWUXKQPRWAL-PXCJXSSVSA-N

Compound name

(3R)-3-[[2-[4-(2-aminoethylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-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]+	390.21948	189.5
[M+Na]+	412.20142	189.5
[M-H]-	388.20492	192.5
[M+NH4]+	407.24602	197.3
[M+K]+	428.17536	187.4
[M+H-H2O]+	372.20946	180.8
[M+HCOO]-	434.21040	202.1
[M+CH3COO]-	448.22605	225.7
[M+Na-2H]-	410.18687	188.7
[M]+	389.21165	182.4
[M]-	389.21275	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.21948

189.5

[M+Na]+

412.20142

189.5

[M-H]-

388.20492

192.5

[M+NH4]+

407.24602

197.3

[M+K]+

428.17536

187.4

[M+H-H2O]+

372.20946

180.8

[M+HCOO]-

434.21040

202.1

[M+CH3COO]-

448.22605

225.7

[M+Na-2H]-

410.18687

188.7

[M]+

389.21165

182.4

[M]-

389.21275

182.4

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

Taniborbactam

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe