PubChemLite - Schembl6367375 (C25H31BrN6O3S)

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=NN=NN4C)C(=O)O

InChI

InChI=1S/C25H31BrN6O3S/c1-14(2)12-25(23(34)35)13-16(20-28-29-30-31(20)6)19(21-27-9-10-36-21)32(25)22(33)15-7-8-17(18(26)11-15)24(3,4)5/h7-11,14,16,19H,12-13H2,1-6H3,(H,34,35)/t16-,19+,25-/m0/s1

InChIKey

VGGZRQBNTBXQPA-WEVXLUSXSA-N

Compound name

(2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(1-methyltetrazol-5-yl)-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]+	575.14345	211.2
[M+Na]+	597.12539	222.5
[M-H]-	573.12889	221.3
[M+NH4]+	592.16999	220.0
[M+K]+	613.09933	212.2
[M+H-H2O]+	557.13343	211.9
[M+HCOO]-	619.13437	218.1
[M+CH3COO]-	633.15002	242.2
[M+Na-2H]-	595.11084	205.8
[M]+	574.13562	235.5
[M]-	574.13672	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.14345

211.2

[M+Na]+

597.12539

222.5

[M-H]-

573.12889

221.3

[M+NH4]+

592.16999

220.0

[M+K]+

613.09933

212.2

[M+H-H2O]+

557.13343

211.9

[M+HCOO]-

619.13437

218.1

[M+CH3COO]-

633.15002

242.2

[M+Na-2H]-

595.11084

205.8

[M]+

574.13562

235.5

[M]-

574.13672

235.5

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

Schembl6367375

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe