PubChemLite - Schembl6368443 (C26H31N3O4S)

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=CC=NO4)C(=O)O

InChI

InChI=1S/C26H31N3O4S/c1-16(2)14-26(24(31)32)15-19(20-10-11-28-33-20)21(22-27-12-13-34-22)29(26)23(30)17-6-8-18(9-7-17)25(3,4)5/h6-13,16,19,21H,14-15H2,1-5H3,(H,31,32)/t19-,21+,26-/m0/s1

InChIKey

QGOHTJNRXVWTPI-UTAZYMRLSA-N

Compound name

(2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(1,2-oxazol-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]+	482.21080	214.1
[M+Na]+	504.19274	220.7
[M-H]-	480.19624	224.7
[M+NH4]+	499.23734	223.9
[M+K]+	520.16668	218.6
[M+H-H2O]+	464.20078	208.3
[M+HCOO]-	526.20172	224.4
[M+CH3COO]-	540.21737	231.4
[M+Na-2H]-	502.17819	207.1
[M]+	481.20297	220.4
[M]-	481.20407	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.21080

214.1

[M+Na]+

504.19274

220.7

[M-H]-

480.19624

224.7

[M+NH4]+

499.23734

223.9

[M+K]+

520.16668

218.6

[M+H-H2O]+

464.20078

208.3

[M+HCOO]-

526.20172

224.4

[M+CH3COO]-

540.21737

231.4

[M+Na-2H]-

502.17819

207.1

[M]+

481.20297

220.4

[M]-

481.20407

220.4

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

Schembl6368443

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe