CID 3063828

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

Structural Information

Molecular Formula
C29H37Cl2NO4
SMILES
CCCOC1=CC=C(C=C1)C(=O)C(CC(=C)C(=O)C2=CC=C(C=C2)OCCC)CN(CCCl)CCCl
InChI
InChI=1S/C29H37Cl2NO4/c1-4-18-35-26-10-6-23(7-11-26)28(33)22(3)20-25(21-32(16-14-30)17-15-31)29(34)24-8-12-27(13-9-24)36-19-5-2/h6-13,25H,3-5,14-21H2,1-2H3
InChIKey
BRNUWHWTPLIMDH-UHFFFAOYSA-N
Compound name
2-[bis(2-chloroethyl)aminomethyl]-4-methylidene-1,5-bis(4-propoxyphenyl)pentane-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.20996 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.21724 230.0
[M+Na]+ 556.19918 231.9
[M-H]- 532.20268 235.2
[M+NH4]+ 551.24378 236.7
[M+K]+ 572.17312 225.8
[M+H-H2O]+ 516.20722 221.3
[M+HCOO]- 578.20816 239.0
[M+CH3COO]- 592.22381 252.4
[M+Na-2H]- 554.18463 223.1
[M]+ 533.20941 240.9
[M]- 533.21051 240.9
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.