PubChemLite - Schembl6368650 (C28H36N4O5S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=NO1)[C@@]2(C[C@@](N([C@H]2C3=NC=CS3)C(=O)C4=CC(=C(C=C4)C(C)(C)C)OC)(CC(C)C)C(=O)O)C

InChI

InChI=1S/C28H36N4O5S/c1-16(2)14-28(25(34)35)15-27(7,24-30-17(3)37-31-24)21(22-29-11-12-38-22)32(28)23(33)18-9-10-19(26(4,5)6)20(13-18)36-8/h9-13,16,21H,14-15H2,1-8H3,(H,34,35)/t21-,27+,28-/m0/s1

InChIKey

KWYCKMCYJDXUDA-TXQOIQMMSA-N

Compound name

(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

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]+	541.24794	221.7
[M+Na]+	563.22988	229.3
[M-H]-	539.23338	231.7
[M+NH4]+	558.27448	230.1
[M+K]+	579.20382	228.1
[M+H-H2O]+	523.23792	216.8
[M+HCOO]-	585.23886	230.4
[M+CH3COO]-	599.25451	243.7
[M+Na-2H]-	561.21533	215.4
[M]+	540.24011	231.8
[M]-	540.24121	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.24794

221.7

[M+Na]+

563.22988

229.3

[M-H]-

539.23338

231.7

[M+NH4]+

558.27448

230.1

[M+K]+

579.20382

228.1

[M+H-H2O]+

523.23792

216.8

[M+HCOO]-

585.23886

230.4

[M+CH3COO]-

599.25451

243.7

[M+Na-2H]-

561.21533

215.4

[M]+

540.24011

231.8

[M]-

540.24121

231.8

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

Schembl6368650

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe