CID 38210

Icr 430

Structural Information

Molecular Formula
C27H32Cl2N4O
SMILES
COC1=CC2=C(C3=NC4=CC=CC=C4C(=C13)NCCCCCCN(CCCl)CCCl)N=CC=C2
InChI
InChI=1S/C27H32Cl2N4O/c1-34-23-19-20-9-8-15-30-25(20)27-24(23)26(21-10-4-5-11-22(21)32-27)31-14-6-2-3-7-16-33(17-12-28)18-13-29/h4-5,8-11,15,19H,2-3,6-7,12-14,16-18H2,1H3,(H,31,32)
InChIKey
HBNWNRDOLOWRIE-UHFFFAOYSA-N
Compound name
N',N'-bis(2-chloroethyl)-N-(6-methoxybenzo[b][1,10]phenanthrolin-7-yl)hexane-1,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.1953 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.20258 223.3
[M+Na]+ 521.18452 239.9
[M+NH4]+ 516.22912 231.6
[M+K]+ 537.15846 226.8
[M-H]- 497.18802 228.5
[M+Na-2H]- 519.16997 229.4
[M]+ 498.19475 228.0
[M]- 498.19585 228.0
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.