Boceprevir (C27H45N5O5)

Structural Information

Molecular Formula

SMILES

CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C

InChI

InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1

InChIKey

LHHCSNFAOIFYRV-DOVBMPENSA-N

Compound name

(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

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]+	520.349316	231.6
[M+Na]+	542.331258	228.0
[M-H]-	518.334764	235.1
[M+NH4]+	537.375863	228.6
[M+K]+	558.305198	230.3
[M+H-H2O]+	502.339300	222.0
[M+HCOO]-	564.340241	239.0
[M+CH3COO]-	578.355891	259.7
[M+Na-2H]-	540.316706	224.1
[M]+	519.34149142	240.5
[M]-	519.34258858	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.349316

231.6

[M+Na]+

542.331258

228.0

[M-H]-

518.334764

235.1

[M+NH4]+

537.375863

228.6

[M+K]+

558.305198

230.3

[M+H-H2O]+

502.339300

222.0

[M+HCOO]-

564.340241

239.0

[M+CH3COO]-

578.355891

259.7

[M+Na-2H]-

540.316706

224.1

[M]+

519.34149142

240.5

[M]-

519.34258858

240.5

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

Boceprevir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe