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 236.0
[M+Na]+ 584.23052 236.7
[M-H]- 560.23402 241.2
[M+NH4]+ 579.27512 241.5
[M+K]+ 600.20446 231.4
[M+H-H2O]+ 544.23856 227.8
[M+HCOO]- 606.23950 242.7
[M+CH3COO]- 620.25515 259.5
[M+Na-2H]- 582.21597 226.3
[M]+ 561.24075 246.7
[M]- 561.24185 246.7
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.