CID 391832

Nsc691419

Structural Information

Molecular Formula
C28H24N6O3
SMILES
COC1=C(C=C(C=C1)C2C3=C(N=CN(C3=N)N)OC4=C2C(=NN4C5=CC=CC=C5)C6=CC=CC=C6)OC
InChI
InChI=1S/C28H24N6O3/c1-35-20-14-13-18(15-21(20)36-2)22-23-25(17-9-5-3-6-10-17)32-34(19-11-7-4-8-12-19)28(23)37-27-24(22)26(29)33(30)16-31-27/h3-16,22,29H,30H2,1-2H3
InChIKey
TYVMABLKRAPPID-UHFFFAOYSA-N
Compound name
8-(3,4-dimethoxyphenyl)-10-imino-4,6-diphenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-11-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.19098 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.19826 222.2
[M+Na]+ 515.18020 231.3
[M-H]- 491.18370 232.7
[M+NH4]+ 510.22480 224.8
[M+K]+ 531.15414 224.0
[M+H-H2O]+ 475.18824 208.0
[M+HCOO]- 537.18918 237.7
[M+CH3COO]- 551.20483 229.2
[M+Na-2H]- 513.16565 224.0
[M]+ 492.19043 224.1
[M]- 492.19153 224.1
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.