CID 3037949

Brn 0905653

Structural Information

Molecular Formula
C35H29N3O3
SMILES
CC12C\3C=C(C(C1C(=O)N(C2=O)C)/C3=C(\C4=CC=CC=C4)/C5=CC=CC=N5)C(C6=CC=CC=C6)(C7=CC=CC=N7)O
InChI
InChI=1S/C35H29N3O3/c1-34-24-21-25(35(41,23-15-7-4-8-16-23)27-18-10-12-20-37-27)30(31(34)32(39)38(2)33(34)40)29(24)28(22-13-5-3-6-14-22)26-17-9-11-19-36-26/h3-21,24,30-31,41H,1-2H3/b29-28+
InChIKey
IGWXHJXUOXEFAE-ZQHSETAFSA-N
Compound name
(10Z)-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-2,4-dimethyl-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.2209 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.22818 231.2
[M+Na]+ 562.21012 237.1
[M-H]- 538.21362 243.4
[M+NH4]+ 557.25472 240.0
[M+K]+ 578.18406 229.1
[M+H-H2O]+ 522.21816 220.4
[M+HCOO]- 584.21910 242.1
[M+CH3COO]- 598.23475 237.3
[M+Na-2H]- 560.19557 225.6
[M]+ 539.22035 230.4
[M]- 539.22145 230.4
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.