PubChemLite - Schembl6479865 (C24H27BrN2O5S)

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)O)C(=O)O

InChI

InChI=1S/C24H27BrN2O5S/c1-13(2)11-24(22(31)32)12-15(21(29)30)18(19-26-8-9-33-19)27(24)20(28)14-6-7-16(17(25)10-14)23(3,4)5/h6-10,12-13,18H,11H2,1-5H3,(H,29,30)(H,31,32)/t18-,24+/m1/s1

InChIKey

VBCMRPOAODQULB-KOSHJBKYSA-N

Compound name

(2R,5S)-1-(3-bromo-4-tert-butylbenzoyl)-5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-2H-pyrrole-3,5-dicarboxylic 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]+	535.08968	209.1
[M+Na]+	557.07162	217.8
[M-H]-	533.07512	217.3
[M+NH4]+	552.11622	221.1
[M+K]+	573.04556	207.0
[M+H-H2O]+	517.07966	210.4
[M+HCOO]-	579.08060	216.0
[M+CH3COO]-	593.09625	234.5
[M+Na-2H]-	555.05707	204.4
[M]+	534.08185	232.1
[M]-	534.08295	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.08968

209.1

[M+Na]+

557.07162

217.8

[M-H]-

533.07512

217.3

[M+NH4]+

552.11622

221.1

[M+K]+

573.04556

207.0

[M+H-H2O]+

517.07966

210.4

[M+HCOO]-

579.08060

216.0

[M+CH3COO]-

593.09625

234.5

[M+Na-2H]-

555.05707

204.4

[M]+

534.08185

232.1

[M]-

534.08295

232.1

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

Schembl6479865

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe