Darunavir metabolite 11 (C26H37N3O10S)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)N)O)S(=O)(=O)C2=CC(=C(C=C2)N)OC3C(C(C(C(O3)C(=O)O)O)O)O

InChI

InChI=1S/C26H37N3O10S/c1-14(2)12-29(13-19(30)18(28)10-15-6-4-3-5-7-15)40(36,37)16-8-9-17(27)20(11-16)38-26-23(33)21(31)22(32)24(39-26)25(34)35/h3-9,11,14,18-19,21-24,26,30-33H,10,12-13,27-28H2,1-2H3,(H,34,35)/t18-,19+,21?,22?,23?,24?,26?/m0/s1

InChIKey

BVTIIDYGYUSNKM-JFORIESBSA-N

Compound name

6-[2-amino-5-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	584.227276	236.6
[M+Na]+	606.209218	241.8
[M-H]-	582.212724	236.8
[M+NH4]+	601.253823	239.9
[M+K]+	622.183158	227.0
[M+H-H2O]+	566.217260	219.7
[M+HCOO]-	628.218201	241.6
[M+CH3COO]-	642.233851	259.9
[M+Na-2H]-	604.194666	265.0
[M]+	583.21945142	264.4
[M]-	583.22054858	264.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.227276

236.6

[M+Na]+

606.209218

241.8

[M-H]-

582.212724

236.8

[M+NH4]+

601.253823

239.9

[M+K]+

622.183158

227.0

[M+H-H2O]+

566.217260

219.7

[M+HCOO]-

628.218201

241.6

[M+CH3COO]-

642.233851

259.9

[M+Na-2H]-

604.194666

265.0

[M]+

583.21945142

264.4

[M]-

583.22054858

264.4

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

Darunavir metabolite 11

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe