CID 50278

Bk-71

Structural Information

Molecular Formula
C25H42N2O3
SMILES
CCCCCCCCCOC1=CC=CC=C1NC(=O)OCCCN2CCCCCC2
InChI
InChI=1S/C25H42N2O3/c1-2-3-4-5-6-9-14-21-29-24-17-11-10-16-23(24)26-25(28)30-22-15-20-27-18-12-7-8-13-19-27/h10-11,16-17H,2-9,12-15,18-22H2,1H3,(H,26,28)
InChIKey
WMYWTWDWWMYFSA-UHFFFAOYSA-N
Compound name
3-(azepan-1-yl)propyl N-(2-nonoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.31955 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.32683 204.8
[M+Na]+ 441.30877 202.2
[M-H]- 417.31227 208.0
[M+NH4]+ 436.35337 212.1
[M+K]+ 457.28271 203.1
[M+H-H2O]+ 401.31681 194.4
[M+HCOO]- 463.31775 220.2
[M+CH3COO]- 477.33340 228.1
[M+Na-2H]- 439.29422 202.7
[M]+ 418.31900 203.2
[M]- 418.32010 203.2
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.