CID 3008720

11-(12-phenyltridecoxy)-7,9,11-triazaspiro[5.5]undeca-7,9-diene-8,10-diamine

Structural Information

Molecular Formula
C27H45N5O
SMILES
CC(CCCCCCCCCCCON1C(=NC(=NC12CCCCC2)N)N)C3=CC=CC=C3
InChI
InChI=1S/C27H45N5O/c1-23(24-18-12-9-13-19-24)17-11-7-5-3-2-4-6-8-16-22-33-32-26(29)30-25(28)31-27(32)20-14-10-15-21-27/h9,12-13,18-19,23H,2-8,10-11,14-17,20-22H2,1H3,(H4,28,29,30,31)
InChIKey
PRAVWDQOFXWROY-UHFFFAOYSA-N
Compound name
5-(12-phenyltridecoxy)-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

455.3624 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.36968 216.8
[M+Na]+ 478.35162 216.2
[M-H]- 454.35512 217.4
[M+NH4]+ 473.39622 221.8
[M+K]+ 494.32556 209.6
[M+H-H2O]+ 438.35966 203.7
[M+HCOO]- 500.36060 228.3
[M+CH3COO]- 514.37625 239.5
[M+Na-2H]- 476.33707 215.3
[M]+ 455.36185 212.7
[M]- 455.36295 212.7
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.