CID 6410678

139108-67-1

Structural Information

Molecular Formula
C32H48Cl2N6O2
SMILES
CCCCCCCCCC1C(C(=O)N1NC2=NN=C(C3=CC=CC=C32)NN4C(C(C4=O)Cl)CCCCCCCCC)Cl
InChI
InChI=1S/C32H48Cl2N6O2/c1-3-5-7-9-11-13-15-21-25-27(33)31(41)39(25)37-29-23-19-17-18-20-24(23)30(36-35-29)38-40-26(28(34)32(40)42)22-16-14-12-10-8-6-4-2/h17-20,25-28H,3-16,21-22H2,1-2H3,(H,35,37)(H,36,38)
InChIKey
VPIZWPRNRYJMPI-UHFFFAOYSA-N
Compound name
3-chloro-1-[[4-[(3-chloro-2-nonyl-4-oxoazetidin-1-yl)amino]phthalazin-1-yl]amino]-4-nonylazetidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.3216 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.328876 244.7
[M+Na]+ 641.310818 245.9
[M-H]- 617.314324 245.0
[M+NH4]+ 636.355423 232.7
[M+K]+ 657.284758 242.9
[M+H-H2O]+ 601.318860 221.5
[M+HCOO]- 663.319801 245.3
[M+CH3COO]- 677.335451 273.0
[M+Na-2H]- 639.296266 237.5
[M]+ 618.32105142 267.0
[M]- 618.32214858 267.0
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.