CID 4163783

303094-19-1

Structural Information

Molecular Formula
C27H25N5O2
SMILES
CN(C)C1=CC=C(C=C1)C2C3=C(C4=CC=CC=C4OC3C5=CC=CC=C5OC)NC6=NC=NN26
InChI
InChI=1S/C27H25N5O2/c1-31(2)18-14-12-17(13-15-18)25-23-24(30-27-28-16-29-32(25)27)19-8-4-7-11-22(19)34-26(23)20-9-5-6-10-21(20)33-3/h4-16,25-26H,1-3H3,(H,28,29,30)
InChIKey
JVJUKJLDUWZDFU-UHFFFAOYSA-N
Compound name
4-[9-(2-methoxyphenyl)-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

451.20084 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.20812 211.3
[M+Na]+ 474.19006 218.7
[M-H]- 450.19356 218.8
[M+NH4]+ 469.23466 216.8
[M+K]+ 490.16400 211.9
[M+H-H2O]+ 434.19810 197.6
[M+HCOO]- 496.19904 222.7
[M+CH3COO]- 510.21469 218.1
[M+Na-2H]- 472.17551 213.3
[M]+ 451.20029 212.0
[M]- 451.20139 212.0
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.