PubChemLite - 211873-75-5 (C19H25F3N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H](C(=O)C(F)(F)F)NC(=O)[C@H](C(C)C)NC(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C19H25F3N2O4/c1-11(2)14(16(25)19(20,21)22)23-17(26)15(12(3)4)24-18(27)28-10-13-8-6-5-7-9-13/h5-9,11-12,14-15H,10H2,1-4H3,(H,23,26)(H,24,27)/t14-,15+/m1/s1

InChIKey

ZWCVIYWGMITRTD-CABCVRRESA-N

Compound name

benzyl N-[(2S)-3-methyl-1-oxo-1-[[(3R)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]butan-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]+	403.18392	193.5
[M+Na]+	425.16586	194.6
[M-H]-	401.16936	191.8
[M+NH4]+	420.21046	203.0
[M+K]+	441.13980	194.1
[M+H-H2O]+	385.17390	183.5
[M+HCOO]-	447.17484	206.7
[M+CH3COO]-	461.19049	228.8
[M+Na-2H]-	423.15131	188.3
[M]+	402.17609	190.5
[M]-	402.17719	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.18392

193.5

[M+Na]+

425.16586

194.6

[M-H]-

401.16936

191.8

[M+NH4]+

420.21046

203.0

[M+K]+

441.13980

194.1

[M+H-H2O]+

385.17390

183.5

[M+HCOO]-

447.17484

206.7

[M+CH3COO]-

461.19049

228.8

[M+Na-2H]-

423.15131

188.3

[M]+

402.17609

190.5

[M]-

402.17719

190.5

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

211873-75-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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