CID 19036162

144690-92-6

Structural Information

Molecular Formula
C48H44N6O6
SMILES
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NN=NN4C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)C(=O)OCC8=C(OC(=O)O8)C)C(C)(C)O
InChI
InChI=1S/C48H44N6O6/c1-5-17-41-49-43(47(3,4)57)42(45(55)58-31-40-32(2)59-46(56)60-40)53(41)30-33-26-28-34(29-27-33)38-24-15-16-25-39(38)44-50-51-52-54(44)48(35-18-9-6-10-19-35,36-20-11-7-12-21-36)37-22-13-8-14-23-37/h6-16,18-29,57H,5,17,30-31H2,1-4H3
InChIKey
IJOPLMOXIPGJIJ-UHFFFAOYSA-N
Compound name
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

201
Patents

800.3322 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.33948 267.5
[M+Na]+ 823.32142 269.8
[M-H]- 799.32492 286.1
[M+NH4]+ 818.36602 254.2
[M+K]+ 839.29536 266.3
[M+H-H2O]+ 783.32946 253.9
[M+HCOO]- 845.33040 274.8
[M+CH3COO]- 859.34605 269.4
[M+Na-2H]- 821.30687 260.4
[M]+ 800.33165 273.4
[M]- 800.33275 273.4
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

patents stripe