CID 3063832

101684-64-4

Structural Information

Molecular Formula
C31H41Cl2NO4
SMILES
CC(C)COC1=CC=C(C=C1)C(=O)C(CC(=C)C(=O)C2=CC=C(C=C2)OCC(C)C)CN(CCCl)CCCl
InChI
InChI=1S/C31H41Cl2NO4/c1-22(2)20-37-28-10-6-25(7-11-28)30(35)24(5)18-27(19-34(16-14-32)17-15-33)31(36)26-8-12-29(13-9-26)38-21-23(3)4/h6-13,22-23,27H,5,14-21H2,1-4H3
InChIKey
DENXVAVMNLUOKM-UHFFFAOYSA-N
Compound name
2-[bis(2-chloroethyl)aminomethyl]-4-methylidene-1,5-bis[4-(2-methylpropoxy)phenyl]pentane-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.2413 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.24858 235.3
[M+Na]+ 584.23052 244.7
[M+NH4]+ 579.27512 239.2
[M+K]+ 600.20446 237.7
[M-H]- 560.23402 237.2
[M+Na-2H]- 582.21597 238.1
[M]+ 561.24075 237.5
[M]- 561.24185 237.5
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.