CID 71262247

Ziresovir

Structural Information

Molecular Formula
C22H25N5O3S
SMILES
CC1=CC2=C(C=C1)N=C(N=C2NCC3(COC3)N)N4CCS(=O)(=O)C5=CC=CC=C5C4
InChI
InChI=1S/C22H25N5O3S/c1-15-6-7-18-17(10-15)20(24-12-22(23)13-30-14-22)26-21(25-18)27-8-9-31(28,29)19-5-3-2-4-16(19)11-27/h2-7,10H,8-9,11-14,23H2,1H3,(H,24,25,26)
InChIKey
GAAICKUTDBZCMT-UHFFFAOYSA-N
Compound name
N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

100
Patents

439.16782 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.17510 200.4
[M+Na]+ 462.15704 207.3
[M+NH4]+ 457.20164 204.8
[M+K]+ 478.13098 198.7
[M-H]- 438.16054 203.4
[M+Na-2H]- 460.14249 205.7
[M]+ 439.16727 201.8
[M]- 439.16837 201.8
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