CID 362245

Nsc625849

Structural Information

Molecular Formula
C33H32N8O6
SMILES
COC1=CC=C(C=C1)C(=O)CC2=NC3=NN=C(N3C2=O)CCCCCCCC4=NN=C5N4C(=O)C(=N5)CC(=O)C6=CC=C(C=C6)OC
InChI
InChI=1S/C33H32N8O6/c1-46-22-14-10-20(11-15-22)26(42)18-24-30(44)40-28(36-38-32(40)34-24)8-6-4-3-5-7-9-29-37-39-33-35-25(31(45)41(29)33)19-27(43)21-12-16-23(47-2)17-13-21/h10-17H,3-9,18-19H2,1-2H3
InChIKey
HGIPWYJUTYWBPD-UHFFFAOYSA-N
Compound name
6-[2-(4-methoxyphenyl)-2-oxoethyl]-3-[7-[6-[2-(4-methoxyphenyl)-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

636.2445 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.25178 242.6
[M+Na]+ 659.23372 249.1
[M-H]- 635.23722 251.5
[M+NH4]+ 654.27832 241.6
[M+K]+ 675.20766 244.2
[M+H-H2O]+ 619.24176 231.7
[M+HCOO]- 681.24270 255.3
[M+CH3COO]- 695.25835 247.4
[M+Na-2H]- 657.21917 232.5
[M]+ 636.24395 254.9
[M]- 636.24505 254.9
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.