PubChemLite - Schembl6372737 (C30H32BrN3O3S2)

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)Br)C3=NC=CS3)C4=NC5=CC=CC=C5S4)C(=O)O

InChI

InChI=1S/C30H32BrN3O3S2/c1-17(2)15-30(28(36)37)16-19(25-33-22-8-6-7-9-23(22)39-25)24(26-32-12-13-38-26)34(30)27(35)18-10-11-20(21(31)14-18)29(3,4)5/h6-14,17,19,24H,15-16H2,1-5H3,(H,36,37)/t19-,24+,30-/m0/s1

InChIKey

KSKSWJTUKGQQPZ-ULPUPHRNSA-N

Compound name

(2S,4S,5R)-4-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-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]+	626.11418	225.9
[M+Na]+	648.09612	237.0
[M-H]-	624.09962	238.7
[M+NH4]+	643.14072	237.7
[M+K]+	664.07006	226.2
[M+H-H2O]+	608.10416	229.1
[M+HCOO]-	670.10510	230.1
[M+CH3COO]-	684.12075	235.4
[M+Na-2H]-	646.08157	221.4
[M]+	625.10635	251.0
[M]-	625.10745	251.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.11418

225.9

[M+Na]+

648.09612

237.0

[M-H]-

624.09962

238.7

[M+NH4]+

643.14072

237.7

[M+K]+

664.07006

226.2

[M+H-H2O]+

608.10416

229.1

[M+HCOO]-

670.10510

230.1

[M+CH3COO]-

684.12075

235.4

[M+Na-2H]-

646.08157

221.4

[M]+

625.10635

251.0

[M]-

625.10745

251.0

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

Schembl6372737

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe