CID 493176

3,12-diaza-6,9-diazoniadispiro[5.2.5.2]hexadecane, 3,12-bis[[(2-chloroethyl)amino]carbonyl]-

Structural Information

Molecular Formula
C18H34Cl2N6O2
SMILES
C1C[N+]2(CCN1C(=O)NCCCl)CC[N+]3(CCN(CC3)C(=O)NCCCl)CC2
InChI
InChI=1S/C18H32Cl2N6O2/c19-1-3-21-17(27)23-5-9-25(10-6-23)13-15-26(16-14-25)11-7-24(8-12-26)18(28)22-4-2-20/h1-16H2/p+2
InChIKey
LBQFJFAHONHNGD-UHFFFAOYSA-P
Compound name
3-N,12-N-bis(2-chloroethyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecane-3,12-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.21204 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.21932 192.1
[M+Na]+ 459.20126 191.1
[M-H]- 435.20476 190.3
[M+NH4]+ 454.24586 199.9
[M+K]+ 475.17520 175.8
[M+H-H2O]+ 419.20930 186.8
[M+HCOO]- 481.21024 188.7
[M+CH3COO]- 495.22589 210.4
[M+Na-2H]- 457.18671 197.5
[M]+ 436.21149 180.2
[M]- 436.21259 180.2
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

No patent data available for this compound.