PubChemLite - Narlaprevir (C36H61N5O7S)

Structural Information

Molecular Formula

SMILES

CCCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)NC4(CCCCC4)CS(=O)(=O)C(C)(C)C

InChI

InChI=1S/C36H61N5O7S/c1-10-11-15-24(27(42)30(44)37-22-16-17-22)38-29(43)26-25-23(35(25,8)9)20-41(26)31(45)28(33(2,3)4)39-32(46)40-36(18-13-12-14-19-36)21-49(47,48)34(5,6)7/h22-26,28H,10-21H2,1-9H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24-,25-,26-,28+/m0/s1

InChIKey

RICZEKWVNZFTNZ-LFGITCQGSA-N

Compound name

(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-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]+	708.43648	228.6
[M+Na]+	730.41842	222.6
[M-H]-	706.42192	231.6
[M+NH4]+	725.46302	263.5
[M+K]+	746.39236	223.0
[M+H-H2O]+	690.42646	231.2
[M+HCOO]-	752.42740	256.2
[M+CH3COO]-	766.44305	281.1
[M+Na-2H]-	728.40387	244.9
[M]+	707.42865	235.6
[M]-	707.42975	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

708.43648

228.6

[M+Na]+

730.41842

222.6

[M-H]-

706.42192

231.6

[M+NH4]+

725.46302

263.5

[M+K]+

746.39236

223.0

[M+H-H2O]+

690.42646

231.2

[M+HCOO]-

752.42740

256.2

[M+CH3COO]-

766.44305

281.1

[M+Na-2H]-

728.40387

244.9

[M]+

707.42865

235.6

[M]-

707.42975

235.6

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

Narlaprevir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe