PubChemLite - Schembl6431948 (C28H41N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)C(=O)NC(C)(C)C

InChI

InChI=1S/C28H41N3O4/c1-21(2)16-17-31(26(33)30-28(3,4)5)19-25(32)24(18-22-12-8-6-9-13-22)29-27(34)35-20-23-14-10-7-11-15-23/h6-15,21,24-25,32H,16-20H2,1-5H3,(H,29,34)(H,30,33)/t24-,25+/m0/s1

InChIKey

TWUJJGMKHRAKTB-LOSJGSFVSA-N

Compound name

benzyl N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

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]+	484.31698	223.7
[M+Na]+	506.29892	220.6
[M-H]-	482.30242	227.9
[M+NH4]+	501.34352	229.2
[M+K]+	522.27286	219.7
[M+H-H2O]+	466.30696	213.6
[M+HCOO]-	528.30790	240.1
[M+CH3COO]-	542.32355	247.5
[M+Na-2H]-	504.28437	220.2
[M]+	483.30915	225.2
[M]-	483.31025	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.31698

223.7

[M+Na]+

506.29892

220.6

[M-H]-

482.30242

227.9

[M+NH4]+

501.34352

229.2

[M+K]+

522.27286

219.7

[M+H-H2O]+

466.30696

213.6

[M+HCOO]-

528.30790

240.1

[M+CH3COO]-

542.32355

247.5

[M+Na-2H]-

504.28437

220.2

[M]+

483.30915

225.2

[M]-

483.31025

225.2

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

Schembl6431948

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe