PubChemLite - Chembl131909 (C28H41N5O6)

Structural Information

Molecular Formula

SMILES

CC(C(=O)C1=NC2=CC=CC=C2O1)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)CC(C)(C)C

InChI

InChI=1S/C28H41N5O6/c1-16(22(36)26-31-17-12-10-11-13-19(17)39-26)29-24(37)18(14-21(35)33(8)9)30-25(38)23(28(5,6)7)32-20(34)15-27(2,3)4/h10-13,16,18,23H,14-15H2,1-9H3,(H,29,37)(H,30,38)(H,32,34)/t16?,18-,23+/m0/s1

InChIKey

UPZMULADGFTUKG-ZYTBWDKESA-N

Compound name

(2S)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide

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]+	544.31294	233.7
[M+Na]+	566.29488	231.8
[M-H]-	542.29838	238.0
[M+NH4]+	561.33948	237.7
[M+K]+	582.26882	235.5
[M+H-H2O]+	526.30292	226.0
[M+HCOO]-	588.30386	247.5
[M+CH3COO]-	602.31951	264.7
[M+Na-2H]-	564.28033	230.8
[M]+	543.30511	239.6
[M]-	543.30621	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.31294

233.7

[M+Na]+

566.29488

231.8

[M-H]-

542.29838

238.0

[M+NH4]+

561.33948

237.7

[M+K]+

582.26882

235.5

[M+H-H2O]+

526.30292

226.0

[M+HCOO]-

588.30386

247.5

[M+CH3COO]-

602.31951

264.7

[M+Na-2H]-

564.28033

230.8

[M]+

543.30511

239.6

[M]-

543.30621

239.6

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

Chembl131909

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe