CID 3008714

11-(7-phenyloctoxy)-7,9,11-triazaspiro[5.5]undeca-7,9-diene-8,10-diamine

Structural Information

Molecular Formula
C22H35N5O
SMILES
CC(CCCCCCON1C(=NC(=NC12CCCCC2)N)N)C3=CC=CC=C3
InChI
InChI=1S/C22H35N5O/c1-18(19-13-7-4-8-14-19)12-6-2-3-11-17-28-27-21(24)25-20(23)26-22(27)15-9-5-10-16-22/h4,7-8,13-14,18H,2-3,5-6,9-12,15-17H2,1H3,(H4,23,24,25,26)
InChIKey
KJZXXLCLSJPBJO-UHFFFAOYSA-N
Compound name
5-(7-phenyloctoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.28415 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.29143 196.9
[M+Na]+ 408.27337 198.6
[M-H]- 384.27687 198.6
[M+NH4]+ 403.31797 204.9
[M+K]+ 424.24731 193.0
[M+H-H2O]+ 368.28141 184.8
[M+HCOO]- 430.28235 210.1
[M+CH3COO]- 444.29800 225.0
[M+Na-2H]- 406.25882 197.8
[M]+ 385.28360 191.2
[M]- 385.28470 191.2
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.