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]+ 562.248576 238.9
[M+Na]+ 584.230518 239.9
[M-H]- 560.234024 243.7
[M+NH4]+ 579.275123 244.4
[M+K]+ 600.204458 233.4
[M+H-H2O]+ 544.238560 229.8
[M+HCOO]- 606.239501 247.2
[M+CH3COO]- 620.255151 257.9
[M+Na-2H]- 582.215966 231.0
[M]+ 561.24075142 250.4
[M]- 561.24184858 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.