CID 217342

Brn 2932711

Structural Information

Molecular Formula
C36H38Cl4N4O3
SMILES
C1=CC(=CC=C1CC(=O)NC2=CC=C(C=C2)OC3=CC=C(C=C3)NC(=O)CC4=CC=C(C=C4)N(CCCl)CCCl)N(CCCl)CCCl
InChI
InChI=1S/C36H38Cl4N4O3/c37-17-21-43(22-18-38)31-9-1-27(2-10-31)25-35(45)41-29-5-13-33(14-6-29)47-34-15-7-30(8-16-34)42-36(46)26-28-3-11-32(12-4-28)44(23-19-39)24-20-40/h1-16H,17-26H2,(H,41,45)(H,42,46)
InChIKey
YNGCGXRNAXFFHT-UHFFFAOYSA-N
Compound name
2-[4-[bis(2-chloroethyl)amino]phenyl]-N-[4-[4-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]phenoxy]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.1698 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.17708 263.7
[M+Na]+ 737.15902 264.3
[M-H]- 713.16252 272.2
[M+NH4]+ 732.20362 263.1
[M+K]+ 753.13296 258.4
[M+H-H2O]+ 697.16706 252.3
[M+HCOO]- 759.16800 266.9
[M+CH3COO]- 773.18365 283.2
[M+Na-2H]- 735.14447 258.4
[M]+ 714.16925 273.2
[M]- 714.17035 273.2
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.