PubChemLite - Schembl6368787 (C28H34N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H34N4O4/c1-17(2)14-28(26(34)35)15-22(24-30-18(3)31-36-24)23(20-8-7-13-29-16-20)32(28)25(33)19-9-11-21(12-10-19)27(4,5)6/h7-13,16-17,22-23H,14-15H2,1-6H3,(H,34,35)/t22-,23-,28-/m0/s1

InChIKey

OMPIGWAJMLDGBM-LXWOLXCRSA-N

Compound name

(2S,4S,5R)-1-(4-tert-butylbenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-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]+	491.26528	217.7
[M+Na]+	513.24722	222.7
[M-H]-	489.25072	225.7
[M+NH4]+	508.29182	222.6
[M+K]+	529.22116	219.6
[M+H-H2O]+	473.25526	208.0
[M+HCOO]-	535.25620	227.5
[M+CH3COO]-	549.27185	238.3
[M+Na-2H]-	511.23267	212.0
[M]+	490.25745	220.2
[M]-	490.25855	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.26528

217.7

[M+Na]+

513.24722

222.7

[M-H]-

489.25072

225.7

[M+NH4]+

508.29182

222.6

[M+K]+

529.22116

219.6

[M+H-H2O]+

473.25526

208.0

[M+HCOO]-

535.25620

227.5

[M+CH3COO]-

549.27185

238.3

[M+Na-2H]-

511.23267

212.0

[M]+

490.25745

220.2

[M]-

490.25855

220.2

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

Schembl6368787

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe