PubChemLite - Schembl6372802 (C27H32N4O4)

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=CC=CC=N3)C4=NC=NO4)C(=O)O

InChI

InChI=1S/C27H32N4O4/c1-17(2)14-27(25(33)34)15-20(23-29-16-30-35-23)22(21-8-6-7-13-28-21)31(27)24(32)18-9-11-19(12-10-18)26(3,4)5/h6-13,16-17,20,22H,14-15H2,1-5H3,(H,33,34)/t20-,22+,27-/m0/s1

InChIKey

UQZXDHJYPLJGFD-ZIHSNCGMSA-N

Compound name

(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(1,2,4-oxadiazol-5-yl)-5-pyridin-2-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]+	477.24965	213.6
[M+Na]+	499.23159	218.2
[M-H]-	475.23509	221.4
[M+NH4]+	494.27619	218.8
[M+K]+	515.20553	215.2
[M+H-H2O]+	459.23963	203.7
[M+HCOO]-	521.24057	223.8
[M+CH3COO]-	535.25622	234.1
[M+Na-2H]-	497.21704	208.9
[M]+	476.24182	215.3
[M]-	476.24292	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.24965

213.6

[M+Na]+

499.23159

218.2

[M-H]-

475.23509

221.4

[M+NH4]+

494.27619

218.8

[M+K]+

515.20553

215.2

[M+H-H2O]+

459.23963

203.7

[M+HCOO]-

521.24057

223.8

[M+CH3COO]-

535.25622

234.1

[M+Na-2H]-

497.21704

208.9

[M]+

476.24182

215.3

[M]-

476.24292

215.3

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

Schembl6372802

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe