PubChemLite - Kni-413 (C26H39N3O6S)

Structural Information

Molecular Formula

SMILES

CC1([C@H](N(CS1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)CC(C)(C)C(=O)O)O)C(=O)NC(C)(C)C)C

InChI

InChI=1S/C26H39N3O6S/c1-24(2,3)28-21(32)20-26(6,7)36-15-29(20)22(33)19(31)17(13-16-11-9-8-10-12-16)27-18(30)14-25(4,5)23(34)35/h8-12,17,19-20,31H,13-15H2,1-7H3,(H,27,30)(H,28,32)(H,34,35)/t17-,19-,20+/m0/s1

InChIKey

VIBQRYBYKVEMJI-YSIASYRMSA-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]-2,2-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	221.4
[M+Na]+	544.24522	219.3
[M-H]-	520.24872	222.0
[M+NH4]+	539.28982	227.4
[M+K]+	560.21916	218.7
[M+H-H2O]+	504.25326	216.2
[M+HCOO]-	566.25420	225.2
[M+CH3COO]-	580.26985	244.6
[M+Na-2H]-	542.23067	217.0
[M]+	521.25545	222.6
[M]-	521.25655	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.26328

221.4

[M+Na]+

544.24522

219.3

[M-H]-

520.24872

222.0

[M+NH4]+

539.28982

227.4

[M+K]+

560.21916

218.7

[M+H-H2O]+

504.25326

216.2

[M+HCOO]-

566.25420

225.2

[M+CH3COO]-

580.26985

244.6

[M+Na-2H]-

542.23067

217.0

[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-413

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe