CID 4162143

303094-50-0

Structural Information

Molecular Formula
C26H21Cl2N5O
SMILES
CN(C)C1=CC=C(C=C1)C2C3=C(C4=C(C=CC(=C4)Cl)OC3C5=CC=C(C=C5)Cl)NC6=NC=NN26
InChI
InChI=1S/C26H21Cl2N5O/c1-32(2)19-10-5-15(6-11-19)24-22-23(31-26-29-14-30-33(24)26)20-13-18(28)9-12-21(20)34-25(22)16-3-7-17(27)8-4-16/h3-14,24-25H,1-2H3,(H,29,30,31)
InChIKey
HHRBSXWNMOTCSX-UHFFFAOYSA-N
Compound name
4-[4-chloro-9-(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.1123 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.11958 217.1
[M+Na]+ 512.10152 227.0
[M-H]- 488.10502 223.6
[M+NH4]+ 507.14612 223.0
[M+K]+ 528.07546 218.6
[M+H-H2O]+ 472.10956 203.7
[M+HCOO]- 534.11050 219.1
[M+CH3COO]- 548.12615 223.5
[M+Na-2H]- 510.08697 217.2
[M]+ 489.11175 220.7
[M]- 489.11285 220.7
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.