CID 24873435

Simeprevir

Structural Information

Molecular Formula
C38H47N5O7S2
SMILES
CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(CCCC/C=C\[C@@H]5C[C@]5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC
InChI
InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1
InChIKey
JTZZSQYMACOLNN-VDWJNHBNSA-N
Compound name
(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

468
References

5969
Patents

749.2917 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.29898 238.7
[M+Na]+ 772.28092 240.2
[M-H]- 748.28442 242.4
[M+NH4]+ 767.32552 227.9
[M+K]+ 788.25486 238.2
[M+H-H2O]+ 732.28896 242.8
[M+HCOO]- 794.28990 234.8
[M+CH3COO]- 808.30555 238.1
[M+Na-2H]- 770.26637 234.4
[M]+ 749.29115 245.0
[M]- 749.29225 245.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe