PubChemLite - Aminodiol 2oh-propanamide deriv. (C28H38F3N3O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNCC([C@H](CC2=CC=CC=C2)NC(=O)C(C(F)(F)F)O)O)O

InChI

InChI=1S/C28H38F3N3O6/c1-27(2,3)40-26(39)34-21(15-19-12-8-5-9-13-19)23(36)17-32-16-22(35)20(14-18-10-6-4-7-11-18)33-25(38)24(37)28(29,30)31/h4-13,20-24,32,35-37H,14-17H2,1-3H3,(H,33,38)(H,34,39)/t20-,21-,22?,23+,24?/m0/s1

InChIKey

ALTVMWYJEWQTBB-WYZHKKSLSA-N

Compound name

tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-4-phenyl-3-[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]butyl]amino]-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]+	570.27852	229.9
[M+Na]+	592.26046	225.3
[M-H]-	568.26396	226.1
[M+NH4]+	587.30506	229.4
[M+K]+	608.23440	224.6
[M+H-H2O]+	552.26850	218.6
[M+HCOO]-	614.26944	236.6
[M+CH3COO]-	628.28509	254.5
[M+Na-2H]-	590.24591	224.9
[M]+	569.27069	224.3
[M]-	569.27179	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.27852

229.9

[M+Na]+

592.26046

225.3

[M-H]-

568.26396

226.1

[M+NH4]+

587.30506

229.4

[M+K]+

608.23440

224.6

[M+H-H2O]+

552.26850

218.6

[M+HCOO]-

614.26944

236.6

[M+CH3COO]-

628.28509

254.5

[M+Na-2H]-

590.24591

224.9

[M]+

569.27069

224.3

[M]-

569.27179

224.3

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

Aminodiol 2oh-propanamide deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe