CID 3008713

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

Structural Information

Molecular Formula
C21H33N5O
SMILES
C1CCC2(CC1)N=C(N=C(N2OCCCCCCCC3=CC=CC=C3)N)N
InChI
InChI=1S/C21H33N5O/c22-19-24-20(23)26(21(25-19)15-9-5-10-16-21)27-17-11-3-1-2-6-12-18-13-7-4-8-14-18/h4,7-8,13-14H,1-3,5-6,9-12,15-17H2,(H4,22,23,24,25)
InChIKey
YECRHFDGGOVJEQ-UHFFFAOYSA-N
Compound name
5-(7-phenylheptoxy)-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

371.26852 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.27580 192.1
[M+Na]+ 394.25774 194.6
[M-H]- 370.26124 193.9
[M+NH4]+ 389.30234 200.8
[M+K]+ 410.23168 188.6
[M+H-H2O]+ 354.26578 179.9
[M+HCOO]- 416.26672 206.7
[M+CH3COO]- 430.28237 221.2
[M+Na-2H]- 392.24319 194.7
[M]+ 371.26797 186.7
[M]- 371.26907 186.7
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.