CID 3076112

Brn 4220037

Structural Information

Molecular Formula
C40H28N4O2
SMILES
C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)N=CC4=CC=C(C=C4)O)C(=NC5=C2C=C(C=C5)N=CC6=CC=C(C=C6)O)C7=CC=CC=C7
InChI
InChI=1S/C40H28N4O2/c45-33-17-11-27(12-18-33)25-41-31-15-21-37-35(23-31)39(29-7-3-1-4-8-29)43-38-22-16-32(42-26-28-13-19-34(46)20-14-28)24-36(38)40(44-37)30-9-5-2-6-10-30/h1-26,45-46H
InChIKey
YUURKQMGKXTFNR-UHFFFAOYSA-N
Compound name
4-[[2-[(4-hydroxyphenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]iminomethyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.22125 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.22853 201.6
[M+Na]+ 619.21047 205.3
[M-H]- 595.21397 207.1
[M+NH4]+ 614.25507 201.3
[M+K]+ 635.18441 201.2
[M+H-H2O]+ 579.21851 192.6
[M+HCOO]- 641.21945 208.7
[M+CH3COO]- 655.23510 202.4
[M+Na-2H]- 617.19592 200.6
[M]+ 596.22070 200.6
[M]- 596.22180 200.6
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.