CID 365818

Nsc633893

Structural Information

Molecular Formula
C22H29NO3
SMILES
CC(C)(C)OC(=O)N1CCCCC(C1=O)CCCC#CC2=CC=CC=C2
InChI
InChI=1S/C22H29NO3/c1-22(2,3)26-21(25)23-17-11-10-16-19(20(23)24)15-9-5-8-14-18-12-6-4-7-13-18/h4,6-7,12-13,19H,5,9-11,15-17H2,1-3H3
InChIKey
MLNBRUXSNFHJHC-UHFFFAOYSA-N
Compound name
tert-butyl 2-oxo-3-(5-phenylpent-4-ynyl)azepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.21475 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.22203 184.2
[M+Na]+ 378.20397 188.8
[M-H]- 354.20747 187.0
[M+NH4]+ 373.24857 193.5
[M+K]+ 394.17791 187.3
[M+H-H2O]+ 338.21201 170.9
[M+HCOO]- 400.21295 193.7
[M+CH3COO]- 414.22860 217.3
[M+Na-2H]- 376.18942 182.7
[M]+ 355.21420 175.9
[M]- 355.21530 175.9
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.