CID 13397720

3,12-diaza-6,9-diazoniadispiro(5.2.5.2)hexadecane, 3,12-bis(4-(4-nitrophenyl)-1-oxobutyl)-, dichloride

Structural Information

Molecular Formula
C32H44N6O6
SMILES
C1C[N+]2(CCN1C(=O)CCCC3=CC=C(C=C3)[N+](=O)[O-])CC[N+]4(CCN(CC4)C(=O)CCCC5=CC=C(C=C5)[N+](=O)[O-])CC2
InChI
InChI=1S/C32H44N6O6/c39-31(5-1-3-27-7-11-29(12-8-27)35(41)42)33-15-19-37(20-16-33)23-25-38(26-24-37)21-17-34(18-22-38)32(40)6-2-4-28-9-13-30(14-10-28)36(43)44/h7-14H,1-6,15-26H2/q+2
InChIKey
JFMNMUIWOGUPCE-UHFFFAOYSA-N
Compound name
4-(4-nitrophenyl)-1-[12-[4-(4-nitrophenyl)butanoyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.3322 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.33948 247.7
[M+Na]+ 631.32142 239.7
[M-H]- 607.32492 251.0
[M+NH4]+ 626.36602 243.7
[M+K]+ 647.29536 217.2
[M+H-H2O]+ 591.32946 243.7
[M+HCOO]- 653.33040 248.9
[M+CH3COO]- 667.34605 231.8
[M+Na-2H]- 629.30687 253.2
[M]+ 608.33165 230.9
[M]- 608.33275 230.9
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.