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 170.8
[M+Na]+ 341.06634 180.7
[M-H]- 317.06984 172.4
[M+NH4]+ 336.11094 188.2
[M+K]+ 357.04028 174.4
[M+H-H2O]+ 301.07438 164.0
[M+HCOO]- 363.07532 179.9
[M+CH3COO]- 377.09097 181.2
[M+Na-2H]- 339.05179 173.4
[M]+ 318.07657 173.2
[M]- 318.07767 173.2
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.