PubChemLite - Cwhm-12 (C26H32BrN5O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=CC(=C1)[C@H](CC(=O)O)NC(=O)CNC(=O)C2=CC(=CC(=C2)O)NC3=NCC(CN3)O)Br

InChI

InChI=1S/C26H32BrN5O6/c1-26(2,3)16-4-14(5-17(27)8-16)21(10-23(36)37)32-22(35)13-28-24(38)15-6-18(9-19(33)7-15)31-25-29-11-20(34)12-30-25/h4-9,20-21,33-34H,10-13H2,1-3H3,(H,28,38)(H,32,35)(H,36,37)(H2,29,30,31)/t21-/m0/s1

InChIKey

YDHAGPCZRFQPOI-NRFANRHFSA-N

Compound name

(3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic 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]+	590.16088	224.2
[M+Na]+	612.14282	224.9
[M-H]-	588.14632	227.1
[M+NH4]+	607.18742	224.3
[M+K]+	628.11676	213.6
[M+H-H2O]+	572.15086	218.8
[M+HCOO]-	634.15180	231.0
[M+CH3COO]-	648.16745	251.6
[M+Na-2H]-	610.12827	222.2
[M]+	589.15305	236.8
[M]-	589.15415	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.16088

224.2

[M+Na]+

612.14282

224.9

[M-H]-

588.14632

227.1

[M+NH4]+

607.18742

224.3

[M+K]+

628.11676

213.6

[M+H-H2O]+

572.15086

218.8

[M+HCOO]-

634.15180

231.0

[M+CH3COO]-

648.16745

251.6

[M+Na-2H]-

610.12827

222.2

[M]+

589.15305

236.8

[M]-

589.15415

236.8

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

Cwhm-12

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe