PubChemLite - Schembl1602297 (C29H39N3O7S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC(C)(C)CCC#N)S(=O)(=O)C2=CC3=C(C=C2)OCO3)O

InChI

InChI=1S/C29H39N3O7S/c1-28(2,3)39-27(34)31-23(16-21-10-7-6-8-11-21)24(33)18-32(19-29(4,5)14-9-15-30)40(35,36)22-12-13-25-26(17-22)38-20-37-25/h6-8,10-13,17,23-24,33H,9,14,16,18-20H2,1-5H3,(H,31,34)/t23-,24+/m0/s1

InChIKey

LTRUJBJOYIVGMA-BJKOFHAPSA-N

Compound name

tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

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]+	574.25813	249.1
[M+Na]+	596.24007	250.6
[M-H]-	572.24357	253.9
[M+NH4]+	591.28467	251.2
[M+K]+	612.21401	250.6
[M+H-H2O]+	556.24811	235.0
[M+HCOO]-	618.24905	253.4
[M+CH3COO]-	632.26470	260.1
[M+Na-2H]-	594.22552	249.5
[M]+	573.25030	250.6
[M]-	573.25140	250.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.25813

249.1

[M+Na]+

596.24007

250.6

[M-H]-

572.24357

253.9

[M+NH4]+

591.28467

251.2

[M+K]+

612.21401

250.6

[M+H-H2O]+

556.24811

235.0

[M+HCOO]-

618.24905

253.4

[M+CH3COO]-

632.26470

260.1

[M+Na-2H]-

594.22552

249.5

[M]+

573.25030

250.6

[M]-

573.25140

250.6

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

Schembl1602297

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe