PubChemLite - Chembl154952 (C30H39N5O6S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O)S(=O)(=O)C

InChI

InChI=1S/C30H39N5O6S/c1-20(2)15-16-35(42(3,40)41)19-27(36)25(17-21-9-5-4-6-10-21)33-30(39)26(18-28(31)37)34-29(38)24-14-13-22-11-7-8-12-23(22)32-24/h4-14,20,25-27,36H,15-19H2,1-3H3,(H2,31,37)(H,33,39)(H,34,38)/t25-,26-,27+/m0/s1

InChIKey

RZUMCHZLGMPYLF-GMQQYTKMSA-N

Compound name

(2S)-N-[(2S,3R)-3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide

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]+	598.26938	236.1
[M+Na]+	620.25132	231.4
[M-H]-	596.25482	238.5
[M+NH4]+	615.29592	235.2
[M+K]+	636.22526	230.9
[M+H-H2O]+	580.25936	225.9
[M+HCOO]-	642.26030	244.0
[M+CH3COO]-	656.27595	269.1
[M+Na-2H]-	618.23677	234.4
[M]+	597.26155	238.2
[M]-	597.26265	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.26938

236.1

[M+Na]+

620.25132

231.4

[M-H]-

596.25482

238.5

[M+NH4]+

615.29592

235.2

[M+K]+

636.22526

230.9

[M+H-H2O]+

580.25936

225.9

[M+HCOO]-

642.26030

244.0

[M+CH3COO]-

656.27595

269.1

[M+Na-2H]-

618.23677

234.4

[M]+

597.26155

238.2

[M]-

597.26265

238.2

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

Chembl154952

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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