PubChemLite - (3r)-4-[(3r)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one (C17H19F6N3O2)

Structural Information

Molecular Formula

SMILES

C1CNC(=O)[C@H](N(C1)C(=O)C[C@@H](CC2=CC(=C(C=C2F)F)F)N)CC(F)(F)F

InChI

InChI=1S/C17H19F6N3O2/c18-11-7-13(20)12(19)5-9(11)4-10(24)6-15(27)26-3-1-2-25-16(28)14(26)8-17(21,22)23/h5,7,10,14H,1-4,6,8,24H2,(H,25,28)/t10-,14-/m1/s1

InChIKey

RMDAPSXWBVPVOG-QMTHXVAHSA-N

Compound name

(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one

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]+	412.14543	179.0
[M+Na]+	434.12737	184.1
[M-H]-	410.13087	175.0
[M+NH4]+	429.17197	185.5
[M+K]+	450.10131	183.9
[M+H-H2O]+	394.13541	165.8
[M+HCOO]-	456.13635	185.6
[M+CH3COO]-	470.15200	224.3
[M+Na-2H]-	432.11282	174.4
[M]+	411.13760	164.9
[M]-	411.13870	164.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.14543

179.0

[M+Na]+

434.12737

184.1

[M-H]-

410.13087

175.0

[M+NH4]+

429.17197

185.5

[M+K]+

450.10131

183.9

[M+H-H2O]+

394.13541

165.8

[M+HCOO]-

456.13635

185.6

[M+CH3COO]-

470.15200

224.3

[M+Na-2H]-

432.11282

174.4

[M]+

411.13760

164.9

[M]-

411.13870

164.9

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

(3r)-4-[(3r)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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