CID 3037960

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

Structural Information

Molecular Formula
C41H41N3O3
SMILES
CCCCCCCCN1C(=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/C41H41N3O3/c1-2-3-4-5-6-17-26-44-39(45)36-30-27-31(41(47,29-20-11-8-12-21-29)33-23-14-16-25-43-33)37(38(36)40(44)46)35(30)34(28-18-9-7-10-19-28)32-22-13-15-24-42-32/h7-16,18-25,27,30,36-38,47H,2-6,17,26H2,1H3/b35-34+
InChIKey
AMTGVRLUZLKRSQ-XAHDOWKMSA-N
Compound name
(10E)-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-4-octyl-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

623.3148 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.32208 254.0
[M+Na]+ 646.30402 255.5
[M-H]- 622.30752 264.5
[M+NH4]+ 641.34862 257.1
[M+K]+ 662.27796 246.6
[M+H-H2O]+ 606.31206 242.5
[M+HCOO]- 668.31300 262.5
[M+CH3COO]- 682.32865 256.9
[M+Na-2H]- 644.28947 244.5
[M]+ 623.31425 254.1
[M]- 623.31535 254.1
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.