CID 16074214

Schembl14078530

Structural Information

Molecular Formula
C33H40N10O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=NC(=N2)C(=O)NC3=NNN=N3)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C33H40N10O5/c44-28(34-24-15-7-9-17-26(24)47-20-22-11-3-1-4-12-22)19-43-30(36-29(40-43)31(45)37-33-38-41-42-39-33)32(46)35-25-16-8-10-18-27(25)48-21-23-13-5-2-6-14-23/h1-6,11-14,24-27H,7-10,15-21H2,(H,34,44)(H,35,46)(H2,37,38,39,41,42,45)/t24-,25-,26-,27-/m0/s1
InChIKey
IAWUXTCWVJLNPF-FWEHEUNISA-N
Compound name
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2H-tetrazol-5-yl)-1,2,4-triazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

656.3183 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.32558 227.6
[M+Na]+ 679.30752 223.5
[M-H]- 655.31102 235.9
[M+NH4]+ 674.35212 218.1
[M+K]+ 695.28146 218.3
[M+H-H2O]+ 639.31556 212.2
[M+HCOO]- 701.31650 235.7
[M+CH3COO]- 715.33215 228.1
[M+Na-2H]- 677.29297 225.3
[M]+ 656.31775 221.9
[M]- 656.31885 221.9
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

patents stripe