Ixazomib citrate (C20H23BCl2N2O9)

Structural Information

Molecular Formula

SMILES

B1(OC(=O)C(O1)(CC(=O)O)CC(=O)O)[C@H](CC(C)C)NC(=O)CNC(=O)C2=C(C=CC(=C2)Cl)Cl

InChI

InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-19(32)20(34-21,7-16(27)28)8-17(29)30)25-15(26)9-24-18(31)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,31)(H,25,26)(H,27,28)(H,29,30)/t14-/m0/s1

InChIKey

MBOMYENWWXQSNW-AWEZNQCLSA-N

Compound name

2-[4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic 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]+	517.094616	210.1
[M+Na]+	539.076558	213.2
[M-H]-	515.080064	215.1
[M+NH4]+	534.121163	216.5
[M+K]+	555.050498	212.9
[M+H-H2O]+	499.084600	206.8
[M+HCOO]-	561.085541	215.3
[M+CH3COO]-	575.101191	241.5
[M+Na-2H]-	537.062006	205.4
[M]+	516.08679142	217.4
[M]-	516.08788858	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.094616

210.1

[M+Na]+

539.076558

213.2

[M-H]-

515.080064

215.1

[M+NH4]+

534.121163

216.5

[M+K]+

555.050498

212.9

[M+H-H2O]+

499.084600

206.8

[M+HCOO]-

561.085541

215.3

[M+CH3COO]-

575.101191

241.5

[M+Na-2H]-

537.062006

205.4

[M]+

516.08679142

217.4

[M]-

516.08788858

217.4

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

Ixazomib citrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe