CID 11467322

Ritonavir metabolite m1

Structural Information

Molecular Formula
C32H45N5O3S
SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)N)O
InChI
InChI=1S/C32H45N5O3S/c1-21(2)29(36-32(40)37(5)19-26-20-41-31(35-26)22(3)4)30(39)34-25(16-23-12-8-6-9-13-23)18-28(38)27(33)17-24-14-10-7-11-15-24/h6-15,20-22,25,27-29,38H,16-19,33H2,1-5H3,(H,34,39)(H,36,40)/t25-,27-,28-,29-/m0/s1
InChIKey
IQKWCORIMSRQGZ-AMEOFWRWSA-N
Compound name
(2S)-N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

579.32434 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.33162 243.1
[M+Na]+ 602.31356 237.5
[M-H]- 578.31706 248.7
[M+NH4]+ 597.35816 244.5
[M+K]+ 618.28750 235.8
[M+H-H2O]+ 562.32160 232.5
[M+HCOO]- 624.32254 252.5
[M+CH3COO]- 638.33819 267.6
[M+Na-2H]- 600.29901 233.5
[M]+ 579.32379 243.6
[M]- 579.32489 243.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.