PubChemLite - 176655-57-5 (C30H39N5O5S)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)O)NC(=O)NC

InChI

InChI=1S/C30H39N5O5S/c1-20(2)27(35-29(38)31-3)28(37)33-23(14-21-10-6-4-7-11-21)16-26(36)25(15-22-12-8-5-9-13-22)34-30(39)40-18-24-17-32-19-41-24/h4-13,17,19-20,23,25-27,36H,14-16,18H2,1-3H3,(H,33,37)(H,34,39)(H2,31,35,38)/t23-,25-,26-,27-/m0/s1

InChIKey

UVQJGJZZUNOHCX-MNUOIFNESA-N

Compound name

1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-(methylcarbamoylamino)butanoyl]amino]-1,6-diphenylhexan-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]+	582.27448	237.4
[M+Na]+	604.25642	231.4
[M-H]-	580.25992	242.1
[M+NH4]+	599.30102	237.8
[M+K]+	620.23036	230.0
[M+H-H2O]+	564.26446	226.6
[M+HCOO]-	626.26540	248.3
[M+CH3COO]-	640.28105	260.7
[M+Na-2H]-	602.24187	231.8
[M]+	581.26665	238.2
[M]-	581.26775	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.27448

237.4

[M+Na]+

604.25642

231.4

[M-H]-

580.25992

242.1

[M+NH4]+

599.30102

237.8

[M+K]+

620.23036

230.0

[M+H-H2O]+

564.26446

226.6

[M+HCOO]-

626.26540

248.3

[M+CH3COO]-

640.28105

260.7

[M+Na-2H]-

602.24187

231.8

[M]+

581.26665

238.2

[M]-

581.26775

238.2

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

176655-57-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe