CID 3037952

5-norbornene-2,3-dicarboximide, n-(3-dimethylaminopropyl)-5-(alpha-hydroxy-alpha-2-pyridylbenzyl)-7-(alpha-2-pyridylbenzylidene)-, endo-

Structural Information

Molecular Formula
C38H36N4O3
SMILES
CN(C)CCCN1C(=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/C38H36N4O3/c1-41(2)22-13-23-42-36(43)33-27-24-28(38(45,26-16-7-4-8-17-26)30-19-10-12-21-40-30)34(35(33)37(42)44)32(27)31(25-14-5-3-6-15-25)29-18-9-11-20-39-29/h3-12,14-21,24,27,33-35,45H,13,22-23H2,1-2H3/b32-31+
InChIKey
ZNVLGEPPLOEKFV-QNEJGDQOSA-N
Compound name
(10E)-4-[3-(dimethylamino)propyl]-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-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

596.27875 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.28603 242.0
[M+Na]+ 619.26797 243.9
[M-H]- 595.27147 254.5
[M+NH4]+ 614.31257 246.5
[M+K]+ 635.24191 237.1
[M+H-H2O]+ 579.27601 231.0
[M+HCOO]- 641.27695 253.1
[M+CH3COO]- 655.29260 246.4
[M+Na-2H]- 617.25342 235.0
[M]+ 596.27820 242.2
[M]- 596.27930 242.2
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.