CID 362251

Nsc625855

Structural Information

Molecular Formula
C39H32N8O4
SMILES
C1=CC=C2C=C(C=CC2=C1)C(=O)CC3=NC4=NN=C(N4C3=O)CCCCCCCC5=NN=C6N5C(=O)C(=N6)CC(=O)C7=CC8=CC=CC=C8C=C7
InChI
InChI=1S/C39H32N8O4/c48-32(28-18-16-24-10-6-8-12-26(24)20-28)22-30-36(50)46-34(42-44-38(46)40-30)14-4-2-1-3-5-15-35-43-45-39-41-31(37(51)47(35)39)23-33(49)29-19-17-25-11-7-9-13-27(25)21-29/h6-13,16-21H,1-5,14-15,22-23H2
InChIKey
GWARWRVAGRSIFK-UHFFFAOYSA-N
Compound name
6-(2-naphthalen-2-yl-2-oxoethyl)-3-[7-[6-(2-naphthalen-2-yl-2-oxoethyl)-5-oxoimidazo[2,1-c][1,2,4]triazol-3-yl]heptyl]imidazo[2,1-c][1,2,4]triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.25464 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.26192 250.6
[M+Na]+ 699.24386 257.5
[M-H]- 675.24736 260.8
[M+NH4]+ 694.28846 249.3
[M+K]+ 715.21780 249.4
[M+H-H2O]+ 659.25190 238.5
[M+HCOO]- 721.25284 261.0
[M+CH3COO]- 735.26849 254.3
[M+Na-2H]- 697.22931 241.7
[M]+ 676.25409 260.3
[M]- 676.25519 260.3
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.