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 238.9
[M+Na]+ 584.23052 239.9
[M-H]- 560.23402 243.7
[M+NH4]+ 579.27512 244.4
[M+K]+ 600.20446 233.4
[M+H-H2O]+ 544.23856 229.8
[M+HCOO]- 606.23950 247.2
[M+CH3COO]- 620.25515 257.9
[M+Na-2H]- 582.21597 231.0
[M]+ 561.24075 250.4
[M]- 561.24185 250.4
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.