CID 3003586

Abx 201

Structural Information

Molecular Formula
C18H19N3O4S
SMILES
COC(=S)NC[C@H]1CN(C(=O)O1)C2=CC3=C(COCC4=CC=CN43)C=C2
InChI
InChI=1S/C18H19N3O4S/c1-23-17(26)19-8-15-9-21(18(22)25-15)13-5-4-12-10-24-11-14-3-2-6-20(14)16(12)7-13/h2-7,15H,8-11H2,1H3,(H,19,26)/t15-/m0/s1
InChIKey
FSQKREKRQLHTJL-HNNXBMFYSA-N
Compound name
O-methyl N-[[(5S)-3-(4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-9-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

373.10962 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.116896 187.8
[M+Na]+ 396.098838 194.1
[M-H]- 372.102344 196.5
[M+NH4]+ 391.143443 199.9
[M+K]+ 412.072778 195.6
[M+H-H2O]+ 356.106880 181.4
[M+HCOO]- 418.107821 199.6
[M+CH3COO]- 432.123471 197.2
[M+Na-2H]- 394.084286 186.3
[M]+ 373.10907142 189.0
[M]- 373.11016858 189.0
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

patents stripe