CID 3049888

Dtxsid50215627

Structural Information

Molecular Formula
C20H22N2O4
SMILES
CC(=O)CCN1CCC2=C3[C@H]1[C@H](CC(=O)N3C4=CC=CC=C24)C(=O)OC
InChI
InChI=1S/C20H22N2O4/c1-12(23)7-9-21-10-8-14-13-5-3-4-6-16(13)22-17(24)11-15(20(25)26-2)18(21)19(14)22/h3-6,15,18H,7-11H2,1-2H3/t15-,18+/m0/s1
InChIKey
UQVGTODRFNIJEK-MAUKXSAKSA-N
Compound name
methyl (4S,5R)-2-oxo-6-(3-oxobutyl)-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

354.15796 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.165236 183.8
[M+Na]+ 377.147178 191.1
[M-H]- 353.150684 186.2
[M+NH4]+ 372.191783 199.0
[M+K]+ 393.121118 186.7
[M+H-H2O]+ 337.155220 175.5
[M+HCOO]- 399.156161 196.7
[M+CH3COO]- 413.171811 217.9
[M+Na-2H]- 375.132626 184.2
[M]+ 354.15741142 187.1
[M]- 354.15850858 187.1
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.