PubChemLite - Kni-727 (C30H41N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)NC(C)(C)C)(C)C)O

InChI

InChI=1S/C30H41N3O5S/c1-19-12-11-13-20(2)25(19)38-17-23(34)31-22(16-21-14-9-8-10-15-21)24(35)28(37)33-18-39-30(6,7)26(33)27(36)32-29(3,4)5/h8-15,22,24,26,35H,16-18H2,1-7H3,(H,31,34)(H,32,36)/t22-,24-,26+/m0/s1

InChIKey

CSWRAOHDICNMPU-LLZJGCNPSA-N

Compound name

(4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

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]+	556.28398	233.6
[M+Na]+	578.26592	233.1
[M-H]-	554.26942	239.1
[M+NH4]+	573.31052	239.2
[M+K]+	594.23986	230.7
[M+H-H2O]+	538.27396	226.0
[M+HCOO]-	600.27490	241.0
[M+CH3COO]-	614.29055	254.2
[M+Na-2H]-	576.25137	227.5
[M]+	555.27615	236.7
[M]-	555.27725	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.28398

233.6

[M+Na]+

578.26592

233.1

[M-H]-

554.26942

239.1

[M+NH4]+

573.31052

239.2

[M+K]+

594.23986

230.7

[M+H-H2O]+

538.27396

226.0

[M+HCOO]-

600.27490

241.0

[M+CH3COO]-

614.29055

254.2

[M+Na-2H]-

576.25137

227.5

[M]+

555.27615

236.7

[M]-

555.27725

236.7

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

Kni-727

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe