CID 3063830

2-((bis(2-chloroethyl)amino)methyl)-1,5-bis(4-butoxyphenyl)-4-methylene-1,5-pentanedione hcl

Structural Information

Molecular Formula
C31H41Cl2NO4
SMILES
CCCCOC1=CC=C(C=C1)C(=O)C(CC(=C)C(=O)C2=CC=C(C=C2)OCCCC)CN(CCCl)CCCl
InChI
InChI=1S/C31H41Cl2NO4/c1-4-6-20-37-28-12-8-25(9-13-28)30(35)24(3)22-27(23-34(18-16-32)19-17-33)31(36)26-10-14-29(15-11-26)38-21-7-5-2/h8-15,27H,3-7,16-23H2,1-2H3
InChIKey
SLNUYDCJEPPESM-UHFFFAOYSA-N
Compound name
2-[bis(2-chloroethyl)aminomethyl]-1,5-bis(4-butoxyphenyl)-4-methylidenepentane-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.2413 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.24858 237.5
[M+Na]+ 584.23052 247.7
[M+NH4]+ 579.27512 241.6
[M+K]+ 600.20446 238.9
[M-H]- 560.23402 239.8
[M+Na-2H]- 582.21597 240.9
[M]+ 561.24075 240.0
[M]- 561.24185 240.0
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.