PubChemLite - Ksp-1007 (C17H19BN4O6)

Structural Information

Molecular Formula

SMILES

B1(CCC2=C(O1)C(=C(C=C2)OC3CN(C3)C(=O)[C@@H](C4=CN=CN4)N)C(=O)O)O

InChI

InChI=1S/C17H19BN4O6/c19-14(11-5-20-8-21-11)16(23)22-6-10(7-22)27-12-2-1-9-3-4-18(26)28-15(9)13(12)17(24)25/h1-2,5,8,10,14,26H,3-4,6-7,19H2,(H,20,21)(H,24,25)/t14-/m1/s1

InChIKey

CAHUDGVGUAJGGS-CQSZACIVSA-N

Compound name

7-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-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]+	387.14705	187.3
[M+Na]+	409.12899	188.4
[M-H]-	385.13249	189.5
[M+NH4]+	404.17359	186.0
[M+K]+	425.10293	190.0
[M+H-H2O]+	369.13703	171.8
[M+HCOO]-	431.13797	195.2
[M+CH3COO]-	445.15362	217.6
[M+Na-2H]-	407.11444	184.0
[M]+	386.13922	191.7
[M]-	386.14032	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.14705

187.3

[M+Na]+

409.12899

188.4

[M-H]-

385.13249

189.5

[M+NH4]+

404.17359

186.0

[M+K]+

425.10293

190.0

[M+H-H2O]+

369.13703

171.8

[M+HCOO]-

431.13797

195.2

[M+CH3COO]-

445.15362

217.6

[M+Na-2H]-

407.11444

184.0

[M]+

386.13922

191.7

[M]-

386.14032

191.7

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

Ksp-1007

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe