PubChemLite - Kni-549 (C26H39N3O6S)

Structural Information

Molecular Formula

SMILES

CC(C(C)C(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CSC([C@H]2C(=O)NC(C)(C)C)(C)C)O

InChI

InChI=1S/C26H39N3O6S/c1-15(16(2)24(34)35)21(31)27-18(13-17-11-9-8-10-12-17)19(30)23(33)29-14-36-26(6,7)20(29)22(32)28-25(3,4)5/h8-12,15-16,18-20,30H,13-14H2,1-7H3,(H,27,31)(H,28,32)(H,34,35)/t15?,16?,18-,19-,20+/m0/s1

InChIKey

SBGCXKWFGZAGLC-NKBYQBPKSA-N

Compound name

4-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-2,3-dimethyl-4-oxobutanoic 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]+	522.26328	221.9
[M+Na]+	544.24522	219.1
[M-H]-	520.24872	222.5
[M+NH4]+	539.28982	227.8
[M+K]+	560.21916	219.1
[M+H-H2O]+	504.25326	216.6
[M+HCOO]-	566.25420	225.3
[M+CH3COO]-	580.26985	246.1
[M+Na-2H]-	542.23067	213.9
[M]+	521.25545	222.6
[M]-	521.25655	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.26328

221.9

[M+Na]+

544.24522

219.1

[M-H]-

520.24872

222.5

[M+NH4]+

539.28982

227.8

[M+K]+

560.21916

219.1

[M+H-H2O]+

504.25326

216.6

[M+HCOO]-

566.25420

225.3

[M+CH3COO]-

580.26985

246.1

[M+Na-2H]-

542.23067

213.9

[M]+

521.25545

222.6

[M]-

521.25655

222.6

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

Kni-549

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe