CID 217343

Brn 2933208

Structural Information

Molecular Formula
C38H42Cl4N4O4
SMILES
C1=CC(=CC=C1CC(=O)NC2=CC=C(C=C2)OCCOC3=CC=C(C=C3)NC(=O)CC4=CC=C(C=C4)N(CCCl)CCCl)N(CCCl)CCCl
InChI
InChI=1S/C38H42Cl4N4O4/c39-17-21-45(22-18-40)33-9-1-29(2-10-33)27-37(47)43-31-5-13-35(14-6-31)49-25-26-50-36-15-7-32(8-16-36)44-38(48)28-30-3-11-34(12-4-30)46(23-19-41)24-20-42/h1-16H,17-28H2,(H,43,47)(H,44,48)
InChIKey
QHEOBSMSUNYUIJ-UHFFFAOYSA-N
Compound name
2-[4-[bis(2-chloroethyl)amino]phenyl]-N-[4-[2-[4-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]phenoxy]ethoxy]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

758.19604 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.20332 271.7
[M+Na]+ 781.18526 271.2
[M-H]- 757.18876 279.9
[M+NH4]+ 776.22986 269.4
[M+K]+ 797.15920 266.0
[M+H-H2O]+ 741.19330 259.9
[M+HCOO]- 803.19424 274.6
[M+CH3COO]- 817.20989 289.8
[M+Na-2H]- 779.17071 266.0
[M]+ 758.19549 283.0
[M]- 758.19659 283.0
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.