PubChemLite - 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]+	520.34932	231.6
[M+Na]+	542.33126	228.0
[M-H]-	518.33476	235.1
[M+NH4]+	537.37586	228.6
[M+K]+	558.30520	230.3
[M+H-H2O]+	502.33930	222.0
[M+HCOO]-	564.34024	239.0
[M+CH3COO]-	578.35589	259.7
[M+Na-2H]-	540.31671	224.1
[M]+	519.34149	240.5
[M]-	519.34259	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.34932

231.6

[M+Na]+

542.33126

228.0

[M-H]-

518.33476

235.1

[M+NH4]+

537.37586

228.6

[M+K]+

558.30520

230.3

[M+H-H2O]+

502.33930

222.0

[M+HCOO]-

564.34024

239.0

[M+CH3COO]-

578.35589

259.7

[M+Na-2H]-

540.31671

224.1

[M]+

519.34149

240.5

[M]-

519.34259

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