CID 498262

Ritonavir geo-isomer

Structural Information

Molecular Formula
C37H48N6O5S2
SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H](C[C@H](CC2=CC=CC=C2)N)[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4
InChI
InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(45)43(5)20-29-22-49-34(40-29)25(3)4)35(44)48-32(18-28(38)16-26-12-8-6-9-13-26)31(17-27-14-10-7-11-15-27)41-37(46)47-21-30-19-39-23-50-30/h6-15,19,22-25,28,31-33H,16-18,20-21,38H2,1-5H3,(H,41,46)(H,42,45)/t28-,31-,32-,33-/m0/s1
InChIKey
WDHQCUZKKFEVBI-XGKFQTDJSA-N
Compound name
[(2S,3S,5S)-5-amino-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl] (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

720.31274 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.32002 265.7
[M+Na]+ 743.30196 259.5
[M-H]- 719.30546 274.7
[M+NH4]+ 738.34656 262.7
[M+K]+ 759.27590 258.9
[M+H-H2O]+ 703.31000 255.9
[M+HCOO]- 765.31094 271.8
[M+CH3COO]- 779.32659 285.4
[M+Na-2H]- 741.28741 258.3
[M]+ 720.31219 272.3
[M]- 720.31329 272.3
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.