PubChemLite - 211873-69-7 (C19H27F3N2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H27F3N2O4/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/h5-9,11-12,14-16,25H,10H2,1-4H3,(H,23,26)(H,24,27)/t14-,15-,16+/m0/s1

InChIKey

YFSAYJNPWIUUDS-HRCADAONSA-N

Compound name

benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2R,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-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]+	405.19958	194.9
[M+Na]+	427.18152	195.3
[M-H]-	403.18502	191.8
[M+NH4]+	422.22612	203.6
[M+K]+	443.15546	194.6
[M+H-H2O]+	387.18956	185.1
[M+HCOO]-	449.19050	206.4
[M+CH3COO]-	463.20615	227.4
[M+Na-2H]-	425.16697	189.1
[M]+	404.19175	190.7
[M]-	404.19285	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.19958

194.9

[M+Na]+

427.18152

195.3

[M-H]-

403.18502

191.8

[M+NH4]+

422.22612

203.6

[M+K]+

443.15546

194.6

[M+H-H2O]+

387.18956

185.1

[M+HCOO]-

449.19050

206.4

[M+CH3COO]-

463.20615

227.4

[M+Na-2H]-

425.16697

189.1

[M]+

404.19175

190.7

[M]-

404.19285

190.7

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

211873-69-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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