PubChemLite - Schembl6368661 (C26H32N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(O1)[C@H]2C[C@@](N([C@H]2C3=NC=CS3)C(=O)C4=CC=C(C=C4)C(C)(C)C)(CC(C)C)C(=O)O

InChI

InChI=1S/C26H32N4O4S/c1-15(2)13-26(24(32)33)14-19(21-29-28-16(3)34-21)20(22-27-11-12-35-22)30(26)23(31)17-7-9-18(10-8-17)25(4,5)6/h7-12,15,19-20H,13-14H2,1-6H3,(H,32,33)/t19-,20+,26-/m0/s1

InChIKey

SDOGSVOPCPRYMF-UNVFRBQDSA-N

Compound name

(2S,4S,5R)-1-(4-tert-butylbenzoyl)-4-(5-methyl-1,3,4-oxadiazol-2-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]+	497.22170	216.3
[M+Na]+	519.20364	223.6
[M-H]-	495.20714	226.1
[M+NH4]+	514.24824	224.4
[M+K]+	535.17758	221.4
[M+H-H2O]+	479.21168	210.3
[M+HCOO]-	541.21262	225.3
[M+CH3COO]-	555.22827	235.3
[M+Na-2H]-	517.18909	208.6
[M]+	496.21387	223.5
[M]-	496.21497	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.22170

216.3

[M+Na]+

519.20364

223.6

[M-H]-

495.20714

226.1

[M+NH4]+

514.24824

224.4

[M+K]+

535.17758

221.4

[M+H-H2O]+

479.21168

210.3

[M+HCOO]-

541.21262

225.3

[M+CH3COO]-

555.22827

235.3

[M+Na-2H]-

517.18909

208.6

[M]+

496.21387

223.5

[M]-

496.21497

223.5

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

Schembl6368661

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe