PubChemLite - Schembl6478614 (C26H30N4O4S)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@]1(C=C([C@@H](N1C(=O)C2=CC=C(C=C2)C(C)(C)C)C3=NC=CS3)C(=O)NCC#N)C(=O)O

InChI

InChI=1S/C26H30N4O4S/c1-16(2)14-26(24(33)34)15-19(21(31)28-11-10-27)20(22-29-12-13-35-22)30(26)23(32)17-6-8-18(9-7-17)25(3,4)5/h6-9,12-13,15-16,20H,11,14H2,1-5H3,(H,28,31)(H,33,34)/t20-,26+/m1/s1

InChIKey

GSJDMDDLMHEVCS-IBVKSMDESA-N

Compound name

(2R,5S)-1-(4-tert-butylbenzoyl)-3-(cyanomethylcarbamoyl)-5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-2H-pyrrole-5-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]+	495.20608	228.8
[M+Na]+	517.18802	235.0
[M-H]-	493.19152	233.3
[M+NH4]+	512.23262	236.8
[M+K]+	533.16196	229.9
[M+H-H2O]+	477.19606	214.9
[M+HCOO]-	539.19700	235.4
[M+CH3COO]-	553.21265	244.3
[M+Na-2H]-	515.17347	221.7
[M]+	494.19825	227.0
[M]-	494.19935	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.20608

228.8

[M+Na]+

517.18802

235.0

[M-H]-

493.19152

233.3

[M+NH4]+

512.23262

236.8

[M+K]+

533.16196

229.9

[M+H-H2O]+

477.19606

214.9

[M+HCOO]-

539.19700

235.4

[M+CH3COO]-

553.21265

244.3

[M+Na-2H]-

515.17347

221.7

[M]+

494.19825

227.0

[M]-

494.19935

227.0

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

Schembl6478614

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe