PubChemLite - Schembl6368313 (C29H36N4O5S)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@]1(C[C@H]([C@@H](N1C(=O)C2=CC(=C(C=C2)C(C)(C)C)OC)C3=NC=CS3)C4=NOC(=N4)C5CC5)C(=O)O

InChI

InChI=1S/C29H36N4O5S/c1-16(2)14-29(27(35)36)15-19(23-31-24(38-32-23)17-7-8-17)22(25-30-11-12-39-25)33(29)26(34)18-9-10-20(28(3,4)5)21(13-18)37-6/h9-13,16-17,19,22H,7-8,14-15H2,1-6H3,(H,35,36)/t19-,22-,29+/m1/s1

InChIKey

ADWHLEYEMOWHHY-LBNNCAPOSA-N

Compound name

(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(5-cyclopropyl-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]+	553.24794	222.7
[M+Na]+	575.22988	230.1
[M-H]-	551.23338	234.8
[M+NH4]+	570.27448	224.1
[M+K]+	591.20382	226.9
[M+H-H2O]+	535.23792	218.4
[M+HCOO]-	597.23886	231.1
[M+CH3COO]-	611.25451	246.0
[M+Na-2H]-	573.21533	214.4
[M]+	552.24011	233.3
[M]-	552.24121	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.24794

222.7

[M+Na]+

575.22988

230.1

[M-H]-

551.23338

234.8

[M+NH4]+

570.27448

224.1

[M+K]+

591.20382

226.9

[M+H-H2O]+

535.23792

218.4

[M+HCOO]-

597.23886

231.1

[M+CH3COO]-

611.25451

246.0

[M+Na-2H]-

573.21533

214.4

[M]+

552.24011

233.3

[M]-

552.24121

233.3

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

Schembl6368313

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe