PubChemLite - Uedyfumieuriej-gakibjfnsa-n (C25H30N4O5S)

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)C3=NC=CS3)C4=NOC(=O)N4)C(=O)O

InChI

InChI=1S/C25H30N4O5S/c1-14(2)12-25(22(31)32)13-17(19-27-23(33)34-28-19)18(20-26-10-11-35-20)29(25)21(30)15-6-8-16(9-7-15)24(3,4)5/h6-11,14,17-18H,12-13H2,1-5H3,(H,31,32)(H,27,28,33)/t17-,18-,25+/m1/s1

InChIKey

UEDYFUMIEURIEJ-GAKIBJFNSA-N

Compound name

(2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-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]+	499.20098	215.0
[M+Na]+	521.18292	222.0
[M-H]-	497.18642	223.7
[M+NH4]+	516.22752	222.1
[M+K]+	537.15686	219.5
[M+H-H2O]+	481.19096	209.5
[M+HCOO]-	543.19190	223.2
[M+CH3COO]-	557.20755	232.1
[M+Na-2H]-	519.16837	207.9
[M]+	498.19315	220.8
[M]-	498.19425	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.20098

215.0

[M+Na]+

521.18292

222.0

[M-H]-

497.18642

223.7

[M+NH4]+

516.22752

222.1

[M+K]+

537.15686

219.5

[M+H-H2O]+

481.19096

209.5

[M+HCOO]-

543.19190

223.2

[M+CH3COO]-

557.20755

232.1

[M+Na-2H]-

519.16837

207.9

[M]+

498.19315

220.8

[M]-

498.19425

220.8

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

Uedyfumieuriej-gakibjfnsa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe