PubChemLite - Schembl6368463 (C26H31ClN4O4S)

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)Cl)(CC(C)C)C(=O)O

InChI

InChI=1S/C26H31ClN4O4S/c1-14(2)12-26(24(33)34)13-17(21-29-15(3)30-35-21)20(22-28-9-10-36-22)31(26)23(32)16-7-8-18(19(27)11-16)25(4,5)6/h7-11,14,17,20H,12-13H2,1-6H3,(H,33,34)/t17-,20+,26-/m0/s1

InChIKey

MWRQOYGASLGMAO-PMZDYUJOSA-N

Compound name

(2S,4S,5R)-1-(4-tert-butyl-3-chlorobenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-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]+	531.18278	222.8
[M+Na]+	553.16472	231.3
[M-H]-	529.16822	233.0
[M+NH4]+	548.20932	230.7
[M+K]+	569.13866	228.0
[M+H-H2O]+	513.17276	217.0
[M+HCOO]-	575.17370	227.2
[M+CH3COO]-	589.18935	239.8
[M+Na-2H]-	551.15017	214.1
[M]+	530.17495	232.3
[M]-	530.17605	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.18278

222.8

[M+Na]+

553.16472

231.3

[M-H]-

529.16822

233.0

[M+NH4]+

548.20932

230.7

[M+K]+

569.13866

228.0

[M+H-H2O]+

513.17276

217.0

[M+HCOO]-

575.17370

227.2

[M+CH3COO]-

589.18935

239.8

[M+Na-2H]-

551.15017

214.1

[M]+

530.17495

232.3

[M]-

530.17605

232.3

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

Schembl6368463

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe