CID 3063834

2-((bis(2-chloroethyl)amino)methyl)-4-methylene-1,5-bis(4-(pentyloxy)phenyl)-1,5-pentanedione

Structural Information

Molecular Formula
C33H45Cl2NO4
SMILES
CCCCCOC1=CC=C(C=C1)C(=O)C(CC(=C)C(=O)C2=CC=C(C=C2)OCCCCC)CN(CCCl)CCCl
InChI
InChI=1S/C33H45Cl2NO4/c1-4-6-8-22-39-30-14-10-27(11-15-30)32(37)26(3)24-29(25-36(20-18-34)21-19-35)33(38)28-12-16-31(17-13-28)40-23-9-7-5-2/h10-17,29H,3-9,18-25H2,1-2H3
InChIKey
IJMAKYRKUMBLHV-UHFFFAOYSA-N
Compound name
2-[bis(2-chloroethyl)aminomethyl]-4-methylidene-1,5-bis(4-pentoxyphenyl)pentane-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

589.2726 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.27988 247.6
[M+Na]+ 612.26182 247.8
[M-H]- 588.26532 252.0
[M+NH4]+ 607.30642 252.0
[M+K]+ 628.23576 240.8
[M+H-H2O]+ 572.26986 238.1
[M+HCOO]- 634.27080 255.2
[M+CH3COO]- 648.28645 263.3
[M+Na-2H]- 610.24727 238.7
[M]+ 589.27205 259.8
[M]- 589.27315 259.8
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.