PubChemLite - Pmid27998201-compound-19 (C30H33BrN2O6S)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](/C=C/S(=O)(=O)OC1=CC=C(C=C1)Br)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C30H33BrN2O6S/c1-22(2)19-26(17-18-40(36,37)39-27-15-13-25(31)14-16-27)32-29(34)28(20-23-9-5-3-6-10-23)33-30(35)38-21-24-11-7-4-8-12-24/h3-18,22,26,28H,19-21H2,1-2H3,(H,32,34)(H,33,35)/b18-17+/t26-,28+/m1/s1

InChIKey

FMZWJWZKFKZMSS-FMPLDUIVSA-N

Compound name

(4-bromophenyl) (E,3S)-5-methyl-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-1-ene-1-sulfonate

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]+	629.13155	232.2
[M+Na]+	651.11349	233.3
[M-H]-	627.11699	241.0
[M+NH4]+	646.15809	235.9
[M+K]+	667.08743	221.8
[M+H-H2O]+	611.12153	227.1
[M+HCOO]-	673.12247	242.5
[M+CH3COO]-	687.13812	255.5
[M+Na-2H]-	649.09894	231.6
[M]+	628.12372	253.8
[M]-	628.12482	253.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.13155

232.2

[M+Na]+

651.11349

233.3

[M-H]-

627.11699

241.0

[M+NH4]+

646.15809

235.9

[M+K]+

667.08743

221.8

[M+H-H2O]+

611.12153

227.1

[M+HCOO]-

673.12247

242.5

[M+CH3COO]-

687.13812

255.5

[M+Na-2H]-

649.09894

231.6

[M]+

628.12372

253.8

[M]-

628.12482

253.8

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

Pmid27998201-compound-19

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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