CID 3063824

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

Structural Information

Molecular Formula
C25H29Cl2NO4
SMILES
COC1=CC=C(C=C1)C(=O)C(CC(=C)C(=O)C2=CC=C(C=C2)OC)CN(CCCl)CCCl
InChI
InChI=1S/C25H29Cl2NO4/c1-18(24(29)19-4-8-22(31-2)9-5-19)16-21(17-28(14-12-26)15-13-27)25(30)20-6-10-23(32-3)11-7-20/h4-11,21H,1,12-17H2,2-3H3
InChIKey
KLUWRIKMOGYALT-UHFFFAOYSA-N
Compound name
2-[bis(2-chloroethyl)aminomethyl]-1,5-bis(4-methoxyphenyl)-4-methylidenepentane-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.14737 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.15465 212.0
[M+Na]+ 500.13659 215.6
[M-H]- 476.14009 218.0
[M+NH4]+ 495.18119 221.0
[M+K]+ 516.11053 210.4
[M+H-H2O]+ 460.14463 204.1
[M+HCOO]- 522.14557 222.4
[M+CH3COO]- 536.16122 241.2
[M+Na-2H]- 498.12204 207.2
[M]+ 477.14682 221.5
[M]- 477.14792 221.5
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.