PubChemLite - Bdbm9615 (C35H40N4O4S)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@H](CSC1=NC2=CC=CC=C2C=C1)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CC4=CC=CC=C4C(=O)NC(C)(C)C)O

InChI

InChI=1S/C35H40N4O4S/c1-23(40)36-30(22-44-32-19-18-25-14-9-11-17-28(25)37-32)34(43)38-29(20-24-12-6-5-7-13-24)31(41)21-26-15-8-10-16-27(26)33(42)39-35(2,3)4/h5-19,29-31,41H,20-22H2,1-4H3,(H,36,40)(H,38,43)(H,39,42)/t29-,30+,31+/m0/s1

InChIKey

FGEJZONGXLJECE-OJDZSJEKSA-N

Compound name

2-[(2R,3S)-3-[[(2S)-2-acetamido-3-quinolin-2-ylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylbenzamide

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]+	613.28432	243.9
[M+Na]+	635.26626	240.4
[M-H]-	611.26976	248.6
[M+NH4]+	630.31086	242.7
[M+K]+	651.24020	236.2
[M+H-H2O]+	595.27430	232.8
[M+HCOO]-	657.27524	250.9
[M+CH3COO]-	671.29089	267.4
[M+Na-2H]-	633.25171	242.9
[M]+	612.27649	244.9
[M]-	612.27759	244.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.28432

243.9

[M+Na]+

635.26626

240.4

[M-H]-

611.26976

248.6

[M+NH4]+

630.31086

242.7

[M+K]+

651.24020

236.2

[M+H-H2O]+

595.27430

232.8

[M+HCOO]-

657.27524

250.9

[M+CH3COO]-

671.29089

267.4

[M+Na-2H]-

633.25171

242.9

[M]+

612.27649

244.9

[M]-

612.27759

244.9

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

Bdbm9615

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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