PubChemLite - 1201902-80-8 (C20H23BCl2N2O9)

Structural Information

Molecular Formula

SMILES

B1(OC(=O)CC(O1)(CC(=O)O)C(=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(21-33-17(29)8-20(34-21,19(31)32)7-16(27)28)25-15(26)9-24-18(30)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,30)(H,25,26)(H,27,28)(H,31,32)/t14-,20?/m0/s1

InChIKey

YTXSYWAKVMZICI-PVCZSOGJSA-N

Compound name

4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-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]+	517.09462	207.5
[M+Na]+	539.07656	210.1
[M-H]-	515.08006	212.0
[M+NH4]+	534.12116	212.1
[M+K]+	555.05050	210.6
[M+H-H2O]+	499.08460	203.3
[M+HCOO]-	561.08554	210.8
[M+CH3COO]-	575.10119	242.6
[M+Na-2H]-	537.06201	204.0
[M]+	516.08679	213.2
[M]-	516.08789	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.09462

207.5

[M+Na]+

539.07656

210.1

[M-H]-

515.08006

212.0

[M+NH4]+

534.12116

212.1

[M+K]+

555.05050

210.6

[M+H-H2O]+

499.08460

203.3

[M+HCOO]-

561.08554

210.8

[M+CH3COO]-

575.10119

242.6

[M+Na-2H]-

537.06201

204.0

[M]+

516.08679

213.2

[M]-

516.08789

213.2

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

1201902-80-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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