PubChemLite - Schembl6368113 (C24H28N4O5S)

Structural Information

Molecular Formula

SMILES

CC1=NOC(=N1)[C@H]2C[C@@](N([C@H]2C3=NC=CS3)C(=O)C4=CC(=C(C=C4)C(C)(C)C)OC)(C)C(=O)O

InChI

InChI=1S/C24H28N4O5S/c1-13-26-19(33-27-13)15-12-24(5,22(30)31)28(18(15)20-25-9-10-34-20)21(29)14-7-8-16(23(2,3)4)17(11-14)32-6/h7-11,15,18H,12H2,1-6H3,(H,30,31)/t15-,18+,24-/m0/s1

InChIKey

YMRXNQNFKBOBSU-MBSHLRGSSA-N

Compound name

(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-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]+	485.18532	211.6
[M+Na]+	507.16726	220.6
[M-H]-	483.17076	222.0
[M+NH4]+	502.21186	220.4
[M+K]+	523.14120	218.7
[M+H-H2O]+	467.17530	205.9
[M+HCOO]-	529.17624	222.4
[M+CH3COO]-	543.19189	232.3
[M+Na-2H]-	505.15271	205.3
[M]+	484.17749	220.3
[M]-	484.17859	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.18532

211.6

[M+Na]+

507.16726

220.6

[M-H]-

483.17076

222.0

[M+NH4]+

502.21186

220.4

[M+K]+

523.14120

218.7

[M+H-H2O]+

467.17530

205.9

[M+HCOO]-

529.17624

222.4

[M+CH3COO]-

543.19189

232.3

[M+Na-2H]-

505.15271

205.3

[M]+

484.17749

220.3

[M]-

484.17859

220.3

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

Schembl6368113

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe