CID 5914039

Nsc697686

Structural Information

Molecular Formula
C18H19NO5
SMILES
CC(=O)OC1C#C/C=C\C#CCC2C1N(C2=O)C(=O)OC(C)(C)C
InChI
InChI=1S/C18H19NO5/c1-12(20)23-14-11-9-7-5-6-8-10-13-15(14)19(16(13)21)17(22)24-18(2,3)4/h5,7,13-15H,10H2,1-4H3/b7-5-
InChIKey
ISRXILAUXSHNIP-ALCCZGGFSA-N
Compound name
tert-butyl (5Z)-9-acetyloxy-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyne-11-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1263 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.13358 174.8
[M+Na]+ 352.11552 178.1
[M-H]- 328.11902 174.4
[M+NH4]+ 347.16012 179.6
[M+K]+ 368.08946 181.2
[M+H-H2O]+ 312.12356 166.4
[M+HCOO]- 374.12450 187.0
[M+CH3COO]- 388.14015 208.2
[M+Na-2H]- 350.10097 173.9
[M]+ 329.12575 182.9
[M]- 329.12685 182.9
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.