CID 365547

Nsc633253

Structural Information

Molecular Formula
C28H18N2O4
SMILES
C#CC1=CC(=CC=C1)N2C(=O)C3C4C=CC(C3C2=O)C5C4C(=O)N(C5=O)C6=CC=CC(=C6)C#C
InChI
InChI=1S/C28H18N2O4/c1-3-15-7-5-9-17(13-15)29-25(31)21-19-11-12-20(22(21)26(29)32)24-23(19)27(33)30(28(24)34)18-10-6-8-16(4-2)14-18/h1-2,5-14,19-24H
InChIKey
FQMQJOTYMKWZHX-UHFFFAOYSA-N
Compound name
4,10-bis(3-ethynylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

446.12665 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.13393 204.3
[M+Na]+ 469.11587 216.7
[M-H]- 445.11937 206.1
[M+NH4]+ 464.16047 213.2
[M+K]+ 485.08981 198.5
[M+H-H2O]+ 429.12391 188.7
[M+HCOO]- 491.12485 203.9
[M+CH3COO]- 505.14050 207.3
[M+Na-2H]- 467.10132 198.3
[M]+ 446.12610 196.9
[M]- 446.12720 196.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.