CID 495493

Nsc656710

Structural Information

Molecular Formula
C20H34N4O2
SMILES
COC1=CC=C(C=C1)C2CC(=O)NCCCNCCCCNCCCN2
InChI
InChI=1S/C20H34N4O2/c1-26-18-8-6-17(7-9-18)19-16-20(25)24-15-5-13-22-11-3-2-10-21-12-4-14-23-19/h6-9,19,21-23H,2-5,10-16H2,1H3,(H,24,25)
InChIKey
YMAWLWVKJGYXTR-UHFFFAOYSA-N
Compound name
8-(4-methoxyphenyl)-1,5,9,13-tetrazacycloheptadecan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

362.2682 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.27548 189.8
[M+Na]+ 385.25742 188.5
[M-H]- 361.26092 182.7
[M+NH4]+ 380.30202 189.8
[M+K]+ 401.23136 182.3
[M+H-H2O]+ 345.26546 182.2
[M+HCOO]- 407.26640 191.9
[M+CH3COO]- 421.28205 191.4
[M+Na-2H]- 383.24287 186.4
[M]+ 362.26765 170.0
[M]- 362.26875 170.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe