CID 3038001

5-norbornene-2,3-dicarboximide, n-(dimethylcarbamoylmethyl)-5-(alpha-hydroxy-alpha-2-pyridylbenzyl)-7-(alpha-2-pyridylbenzylidene)-, hydrate, endo- (1:1)

Structural Information

Molecular Formula
C37H32N4O4
SMILES
CN(C)C(=O)CN1C(=O)C2C\3C=C(C(C2C1=O)/C3=C(\C4=CC=CC=C4)/C5=CC=CC=N5)C(C6=CC=CC=C6)(C7=CC=CC=N7)O
InChI
InChI=1S/C37H32N4O4/c1-40(2)29(42)22-41-35(43)32-25-21-26(37(45,24-15-7-4-8-16-24)28-18-10-12-20-39-28)33(34(32)36(41)44)31(25)30(23-13-5-3-6-14-23)27-17-9-11-19-38-27/h3-21,25,32-34,45H,22H2,1-2H3/b31-30+
InChIKey
KBNCEOBCRNFEAY-NVQSTNCTSA-N
Compound name
2-[(10E)-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-3,5-dioxo-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N,N-dimethylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.2424 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.24968 238.6
[M+Na]+ 619.23162 240.5
[M-H]- 595.23512 251.6
[M+NH4]+ 614.27622 242.9
[M+K]+ 635.20556 235.1
[M+H-H2O]+ 579.23966 228.5
[M+HCOO]- 641.24060 249.4
[M+CH3COO]- 655.25625 243.3
[M+Na-2H]- 617.21707 231.8
[M]+ 596.24185 238.7
[M]- 596.24295 238.7
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.