PubChemLite - Schembl6489996 (C24H28BrN3O4S)

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)Br)C3=NC=CS3)C(=O)N)C(=O)O

InChI

InChI=1S/C24H28BrN3O4S/c1-13(2)11-24(22(31)32)12-15(19(26)29)18(20-27-8-9-33-20)28(24)21(30)14-6-7-16(17(25)10-14)23(3,4)5/h6-10,12-13,18H,11H2,1-5H3,(H2,26,29)(H,31,32)/t18-,24+/m1/s1

InChIKey

PXTZJRFLAAWYTF-KOSHJBKYSA-N

Compound name

(2R,5S)-1-(3-bromo-4-tert-butylbenzoyl)-3-carbamoyl-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]+	534.10568	210.3
[M+Na]+	556.08762	218.7
[M-H]-	532.09112	219.1
[M+NH4]+	551.13222	222.4
[M+K]+	572.06156	207.4
[M+H-H2O]+	516.09566	210.6
[M+HCOO]-	578.09660	218.6
[M+CH3COO]-	592.11225	238.9
[M+Na-2H]-	554.07307	205.5
[M]+	533.09785	232.0
[M]-	533.09895	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.10568

210.3

[M+Na]+

556.08762

218.7

[M-H]-

532.09112

219.1

[M+NH4]+

551.13222

222.4

[M+K]+

572.06156

207.4

[M+H-H2O]+

516.09566

210.6

[M+HCOO]-

578.09660

218.6

[M+CH3COO]-

592.11225

238.9

[M+Na-2H]-

554.07307

205.5

[M]+

533.09785

232.0

[M]-

533.09895

232.0

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

Schembl6489996

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe