CID 13397722

3,12-diaza-6,9-diazoniadispiro(5.2.5.2)hexadecane, 3,12-bis(4-(4-(bis(2-chloroethyl)amino)phenyl)-1-oxobutyl)-, dichloride

Structural Information

Molecular Formula
C40H60Cl4N6O2
SMILES
C1C[N+]2(CCN1C(=O)CCCC3=CC=C(C=C3)N(CCCl)CCCl)CC[N+]4(CCN(CC4)C(=O)CCCC5=CC=C(C=C5)N(CCCl)CCCl)CC2
InChI
InChI=1S/C40H60Cl4N6O2/c41-15-19-45(20-16-42)37-11-7-35(8-12-37)3-1-5-39(51)47-23-27-49(28-24-47)31-33-50(34-32-49)29-25-48(26-30-50)40(52)6-2-4-36-9-13-38(14-10-36)46(21-17-43)22-18-44/h7-14H,1-6,15-34H2/q+2
InChIKey
JLQRAVCWJCLGAF-UHFFFAOYSA-N
Compound name
4-[4-[bis(2-chloroethyl)amino]phenyl]-1-[12-[4-[4-[bis(2-chloroethyl)amino]phenyl]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

796.3532 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.36048 273.1
[M+Na]+ 819.34242 285.5
[M+NH4]+ 814.38702 280.9
[M+K]+ 835.31636 272.3
[M-H]- 795.34592 280.7
[M+Na-2H]- 817.32787 279.9
[M]+ 796.35265 278.6
[M]- 796.35375 278.6
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.