CID 3053764

70385-07-8

Structural Information

Molecular Formula
C16H17ClN2O4
SMILES
COC(=O)N1CCC23C(C1)C(CC(=O)N2)C4=C(O3)C=CC(=C4)Cl
InChI
InChI=1S/C16H17ClN2O4/c1-22-15(21)19-5-4-16-12(8-19)10(7-14(20)18-16)11-6-9(17)2-3-13(11)23-16/h2-3,6,10,12H,4-5,7-8H2,1H3,(H,18,20)
InChIKey
WKKFWXGDNGHGRZ-UHFFFAOYSA-N
Compound name
methyl 6-chloro-16-oxo-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-triene-12-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.08768 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.09496 174.0
[M+Na]+ 359.07690 181.2
[M-H]- 335.08040 175.9
[M+NH4]+ 354.12150 188.2
[M+K]+ 375.05084 177.2
[M+H-H2O]+ 319.08494 165.4
[M+HCOO]- 381.08588 177.8
[M+CH3COO]- 395.10153 182.7
[M+Na-2H]- 357.06235 178.2
[M]+ 336.08713 172.5
[M]- 336.08823 172.5
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.