CID 58434418

1231148-36-9

Structural Information

Molecular Formula
C31H24N4O4
SMILES
C1C2(COC3=CC=CC=C3N=C=NC4=CC=CC=C4O1)COC5=CC=CC=C5N=C=NC6=CC=CC=C6OC2
InChI
InChI=1S/C31H24N4O4/c1-5-13-27-23(9-1)32-21-33-24-10-2-6-14-28(24)37-18-31(17-36-27)19-38-29-15-7-3-11-25(29)34-22-35-26-12-4-8-16-30(26)39-20-31/h1-16H,17-20H2
InChIKey
TVPTXQIRARTIHV-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

51
Patents

516.17975 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.18703 213.7
[M+Na]+ 539.16897 221.1
[M-H]- 515.17247 215.2
[M+NH4]+ 534.21357 208.1
[M+K]+ 555.14291 220.9
[M+H-H2O]+ 499.17701 204.1
[M+HCOO]- 561.17795 218.4
[M+CH3COO]- 575.19360 217.3
[M+Na-2H]- 537.15442 220.1
[M]+ 516.17920 208.9
[M]- 516.18030 208.9
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

patents stripe