CID 389837

Nsc686469

Structural Information

Molecular Formula
C38H20Cl2N4O2
SMILES
C1=CC=C(C=C1)C2=CC3=NC4=CC5=C(C=C4C(=O)N3C6=C2C=C(C=C6)Cl)C(=O)N7C8=C(C=C(C=C8)Cl)C(=CC7=N5)C9=CC=CC=C9
InChI
InChI=1S/C38H20Cl2N4O2/c39-23-11-13-33-27(15-23)25(21-7-3-1-4-8-21)18-35-41-31-20-32-30(17-29(31)37(45)43(33)35)38(46)44-34-14-12-24(40)16-28(34)26(19-36(44)42-32)22-9-5-2-6-10-22/h1-20H
InChIKey
PGJVXDXLEUSDDQ-UHFFFAOYSA-N
Compound name
9,25-dichloro-12,22-diphenyl-5,15,19,29-tetrazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,6(11),7,9,12,14,16,19,21,23(28),24,26-tridecaene-4,30-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.0963 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.10358 250.4
[M+Na]+ 657.08552 264.2
[M-H]- 633.08902 258.4
[M+NH4]+ 652.13012 251.6
[M+K]+ 673.05946 252.9
[M+H-H2O]+ 617.09356 230.0
[M+HCOO]- 679.09450 252.1
[M+CH3COO]- 693.11015 254.5
[M+Na-2H]- 655.07097 256.2
[M]+ 634.09575 258.7
[M]- 634.09685 258.7
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.