PubChemLite - Darunavir (C27H37N3O7S)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N

InChI

InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1

InChIKey

CJBJHOAVZSMMDJ-HEXNFIEUSA-N

Compound name

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-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]+	548.24248	227.9
[M+Na]+	570.22442	225.5
[M-H]-	546.22792	237.4
[M+NH4]+	565.26902	232.5
[M+K]+	586.19836	227.4
[M+H-H2O]+	530.23246	221.5
[M+HCOO]-	592.23340	237.4
[M+CH3COO]-	606.24905	252.9
[M+Na-2H]-	568.20987	224.8
[M]+	547.23465	230.9
[M]-	547.23575	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.24248

227.9

[M+Na]+

570.22442

225.5

[M-H]-

546.22792

237.4

[M+NH4]+

565.26902

232.5

[M+K]+

586.19836

227.4

[M+H-H2O]+

530.23246

221.5

[M+HCOO]-

592.23340

237.4

[M+CH3COO]-

606.24905

252.9

[M+Na-2H]-

568.20987

224.8

[M]+

547.23465

230.9

[M]-

547.23575

230.9

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

Darunavir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe