CID 13397724

3,12-diaza-6,9-diazoniadispiro(5.2.5.2)hexadecane, 3,12-bis(1-oxo-3-((phenylmethyl)amino)propyl)-, dichloride

Structural Information

Molecular Formula
C32H48N6O2
SMILES
C1C[N+]2(CCN1C(=O)CCNCC3=CC=CC=C3)CC[N+]4(CCN(CC4)C(=O)CCNCC5=CC=CC=C5)CC2
InChI
InChI=1S/C32H48N6O2/c39-31(11-13-33-27-29-7-3-1-4-8-29)35-15-19-37(20-16-35)23-25-38(26-24-37)21-17-36(18-22-38)32(40)12-14-34-28-30-9-5-2-6-10-30/h1-10,33-34H,11-28H2/q+2
InChIKey
IYDASUZKERIVJU-UHFFFAOYSA-N
Compound name
3-(benzylamino)-1-[12-[3-(benzylamino)propanoyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.38385 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.39113 233.7
[M+Na]+ 571.37307 227.8
[M-H]- 547.37657 236.9
[M+NH4]+ 566.41767 233.7
[M+K]+ 587.34701 210.0
[M+H-H2O]+ 531.38111 221.3
[M+HCOO]- 593.38205 236.5
[M+CH3COO]- 607.39770 236.5
[M+Na-2H]- 569.35852 237.3
[M]+ 548.38330 217.8
[M]- 548.38440 217.8
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.