CID 3049892

Dtxsid10215628

Structural Information

Molecular Formula
C16H15ClN2O3
SMILES
COC(=O)[C@H]1CC(=O)N2C3=C(C=C(C=C3)Cl)C4=C2[C@@H]1NCC4
InChI
InChI=1S/C16H15ClN2O3/c1-22-16(21)11-7-13(20)19-12-3-2-8(17)6-10(12)9-4-5-18-14(11)15(9)19/h2-3,6,11,14,18H,4-5,7H2,1H3/t11-,14+/m0/s1
InChIKey
UUBIPWORYDNUGD-SMDDNHRTSA-N
Compound name
methyl (4S,5R)-12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.07712 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.08440 168.5
[M+Na]+ 341.06634 182.2
[M+NH4]+ 336.11094 176.9
[M+K]+ 357.04028 176.9
[M-H]- 317.06984 169.3
[M+Na-2H]- 339.05179 170.3
[M]+ 318.07657 170.9
[M]- 318.07767 170.9
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.