CID 5469765

Nsc692610

Structural Information

Molecular Formula
C23H19N7O5
SMILES
CO/N=C\1/C2C=CC(C1N3C(=O)N(C(=O)N3)C4=CC=CC=C4)N5N2C(=O)N(C5=O)C6=CC=CC=C6
InChI
InChI=1S/C23H19N7O5/c1-35-25-18-16-12-13-17(30-23(34)27(22(33)29(16)30)15-10-6-3-7-11-15)19(18)28-21(32)26(20(31)24-28)14-8-4-2-5-9-14/h2-13,16-17,19H,1H3,(H,24,31)/b25-18-
InChIKey
XEYIHVBIHFRITF-BWAHOGKJSA-N
Compound name
(11Z)-10-(3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-yl)-11-methoxyimino-4-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.14478 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.15206 201.5
[M+Na]+ 496.13400 211.4
[M-H]- 472.13750 206.2
[M+NH4]+ 491.17860 208.7
[M+K]+ 512.10794 205.2
[M+H-H2O]+ 456.14204 190.0
[M+HCOO]- 518.14298 213.3
[M+CH3COO]- 532.15863 209.0
[M+Na-2H]- 494.11945 205.8
[M]+ 473.14423 210.0
[M]- 473.14533 210.0
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.