CID 5859411

Nsc633895

Structural Information

Molecular Formula
C23H35NO3
SMILES
CCOC1C(CCCCN1C(=O)OC(C)(C)C)CC/C=C/C2=CC=CC=C2
InChI
InChI=1S/C23H35NO3/c1-5-26-21-20(16-10-9-15-19-13-7-6-8-14-19)17-11-12-18-24(21)22(25)27-23(2,3)4/h6-9,13-15,20-21H,5,10-12,16-18H2,1-4H3/b15-9+
InChIKey
HWPXEJCNHJTONN-OQLLNIDSSA-N
Compound name
tert-butyl 2-ethoxy-3-[(E)-4-phenylbut-3-enyl]azepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.2617 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.26898 190.8
[M+Na]+ 396.25092 191.8
[M-H]- 372.25442 195.4
[M+NH4]+ 391.29552 200.9
[M+K]+ 412.22486 193.0
[M+H-H2O]+ 356.25896 182.7
[M+HCOO]- 418.25990 204.8
[M+CH3COO]- 432.27555 217.5
[M+Na-2H]- 394.23637 189.7
[M]+ 373.26115 188.5
[M]- 373.26225 188.5
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.