PubChemLite - Schembl6479134 (C27H33N3O6S)

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)NCCC(=O)O)C(=O)O

InChI

InChI=1S/C27H33N3O6S/c1-16(2)14-27(25(35)36)15-19(22(33)28-11-10-20(31)32)21(23-29-12-13-37-23)30(27)24(34)17-6-8-18(9-7-17)26(3,4)5/h6-9,12-13,15-16,21H,10-11,14H2,1-5H3,(H,28,33)(H,31,32)(H,35,36)/t21-,27+/m1/s1

InChIKey

SWXLFWUGDYZYGZ-ZBLYBZFDSA-N

Compound name

(2R,5S)-1-(4-tert-butylbenzoyl)-3-(2-carboxyethylcarbamoyl)-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]+	528.21628	224.4
[M+Na]+	550.19822	226.5
[M-H]-	526.20172	229.4
[M+NH4]+	545.24282	231.4
[M+K]+	566.17216	224.1
[M+H-H2O]+	510.20626	218.6
[M+HCOO]-	572.20720	232.0
[M+CH3COO]-	586.22285	242.2
[M+Na-2H]-	548.18367	217.6
[M]+	527.20845	229.1
[M]-	527.20955	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.21628

224.4

[M+Na]+

550.19822

226.5

[M-H]-

526.20172

229.4

[M+NH4]+

545.24282

231.4

[M+K]+

566.17216

224.1

[M+H-H2O]+

510.20626

218.6

[M+HCOO]-

572.20720

232.0

[M+CH3COO]-

586.22285

242.2

[M+Na-2H]-

548.18367

217.6

[M]+

527.20845

229.1

[M]-

527.20955

229.1

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

Schembl6479134

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe