CID 236238

Q107 3,3'-(4-(bis(2-chloroethyl)amino)benzylidene)bis(2-oh-1,4-naphthoquinone)

Structural Information

Molecular Formula
C31H23Cl2NO6
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)C(C3=CC=C(C=C3)N(CCCl)CCCl)C4=C(C5=CC=CC=C5C(=O)C4=O)O)O
InChI
InChI=1S/C31H23Cl2NO6/c32-13-15-34(16-14-33)18-11-9-17(10-12-18)23(24-26(35)19-5-1-3-7-21(19)28(37)30(24)39)25-27(36)20-6-2-4-8-22(20)29(38)31(25)40/h1-12,23,35-36H,13-16H2
InChIKey
FJNWVBPYTRMCLS-UHFFFAOYSA-N
Compound name
3-[[4-[bis(2-chloroethyl)amino]phenyl]-(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

575.0903 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.09758 231.4
[M+Na]+ 598.07952 238.9
[M-H]- 574.08302 240.4
[M+NH4]+ 593.12412 237.1
[M+K]+ 614.05346 232.7
[M+H-H2O]+ 558.08756 221.8
[M+HCOO]- 620.08850 237.1
[M+CH3COO]- 634.10415 257.3
[M+Na-2H]- 596.06497 228.5
[M]+ 575.08975 238.2
[M]- 575.09085 238.2
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.