CID 6410677

139108-66-0

Structural Information

Molecular Formula
C22H28Cl2N6O2
SMILES
CCCCC1C(C(=O)N1NC2=NN=C(C3=CC=CC=C32)NN4C(C(C4=O)Cl)CCCC)Cl
InChI
InChI=1S/C22H28Cl2N6O2/c1-3-5-11-15-17(23)21(31)29(15)27-19-13-9-7-8-10-14(13)20(26-25-19)28-30-16(12-6-4-2)18(24)22(30)32/h7-10,15-18H,3-6,11-12H2,1-2H3,(H,25,27)(H,26,28)
InChIKey
ZLVVNRDUVLSKLK-UHFFFAOYSA-N
Compound name
4-butyl-1-[[4-[(2-butyl-3-chloro-4-oxoazetidin-1-yl)amino]phthalazin-1-yl]amino]-3-chloroazetidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.16507 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.17235 205.3
[M+Na]+ 501.15429 210.7
[M-H]- 477.15779 207.4
[M+NH4]+ 496.19889 198.6
[M+K]+ 517.12823 209.4
[M+H-H2O]+ 461.16233 184.1
[M+HCOO]- 523.16327 209.1
[M+CH3COO]- 537.17892 248.8
[M+Na-2H]- 499.13974 202.7
[M]+ 478.16452 225.1
[M]- 478.16562 225.1
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.