CID 4438168

303094-51-1

Structural Information

Molecular Formula
C28H26ClN5O3
SMILES
CN(C)C1=CC=C(C=C1)C2C3=C(C4=C(C=CC(=C4)Cl)OC3C5=CC(=C(C=C5)OC)OC)NC6=NC=NN26
InChI
InChI=1S/C28H26ClN5O3/c1-33(2)19-9-5-16(6-10-19)26-24-25(32-28-30-15-31-34(26)28)20-14-18(29)8-12-21(20)37-27(24)17-7-11-22(35-3)23(13-17)36-4/h5-15,26-27H,1-4H3,(H,30,31,32)
InChIKey
NRPQAMCDEXJYMR-UHFFFAOYSA-N
Compound name
4-[4-chloro-9-(3,4-dimethoxyphenyl)-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

515.1724 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.17968 228.4
[M+Na]+ 538.16162 246.4
[M+NH4]+ 533.20622 235.5
[M+K]+ 554.13556 238.7
[M-H]- 514.16512 236.4
[M+Na-2H]- 536.14707 234.0
[M]+ 515.17185 233.8
[M]- 515.17295 233.8
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.