CID 75148889

Mk-5478

Structural Information

Molecular Formula
C33H33N7O9
SMILES
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)C6CC(C(C6)O[N+](=O)[O-])OC
InChI
InChI=1S/C33H33N7O9/c1-4-46-33-34-26-11-7-10-25(32(42)48-19(2)47-31(41)22-16-27(45-3)28(17-22)49-40(43)44)29(26)39(33)18-20-12-14-21(15-13-20)23-8-5-6-9-24(23)30-35-37-38-36-30/h5-15,19,22,27-28H,4,16-18H2,1-3H3,(H,35,36,37,38)
InChIKey
HZXKIQQNZKYEIV-UHFFFAOYSA-N
Compound name
1-(3-methoxy-4-nitrooxycyclopentanecarbonyl)oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

671.23395 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.24123 240.2
[M+Na]+ 694.22317 238.9
[M-H]- 670.22667 250.7
[M+NH4]+ 689.26777 234.4
[M+K]+ 710.19711 233.3
[M+H-H2O]+ 654.23121 231.8
[M+HCOO]- 716.23215 251.2
[M+CH3COO]- 730.24780 259.8
[M+Na-2H]- 692.20862 237.3
[M]+ 671.23340 244.2
[M]- 671.23450 244.2
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.