CID 464863

Ritonavir diastereoisomer

Structural Information

Molecular Formula
C37H48N6O5S2
SMILES
CC(C)C1=NC=C(S1)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)NC(=O)OCC4=CN=CS4)O
InChI
InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)21-29-20-39-35(50-29)25(3)4)34(45)40-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-22-30-19-38-23-49-30/h6-15,19-20,23-25,28,31-33,44H,16-18,21-22H2,1-5H3,(H,40,45)(H,41,47)(H,42,46)/t28-,31-,32-,33+/m0/s1
InChIKey
KEYOBHMPMXLMPH-OOUBJREFSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2R)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.31274 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.32002 263.7
[M+Na]+ 743.30196 257.0
[M-H]- 719.30546 271.9
[M+NH4]+ 738.34656 260.3
[M+K]+ 759.27590 256.2
[M+H-H2O]+ 703.31000 254.2
[M+HCOO]- 765.31094 269.1
[M+CH3COO]- 779.32659 284.0
[M+Na-2H]- 741.28741 257.1
[M]+ 720.31219 269.6
[M]- 720.31329 269.6
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.