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]+ 619.32888 244.7
[M+Na]+ 641.31082 245.9
[M-H]- 617.31432 245.0
[M+NH4]+ 636.35542 232.7
[M+K]+ 657.28476 242.9
[M+H-H2O]+ 601.31886 221.5
[M+HCOO]- 663.31980 245.3
[M+CH3COO]- 677.33545 273.0
[M+Na-2H]- 639.29627 237.5
[M]+ 618.32105 267.0
[M]- 618.32215 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.