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 219.5
[M+Na]+ 521.18452 226.5
[M-H]- 497.18802 221.8
[M+NH4]+ 516.22912 228.3
[M+K]+ 537.15846 217.9
[M+H-H2O]+ 481.19256 208.1
[M+HCOO]- 543.19350 228.5
[M+CH3COO]- 557.20915 225.9
[M+Na-2H]- 519.16997 224.6
[M]+ 498.19475 230.1
[M]- 498.19585 230.1
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.