CID 16074191

Schembl14078477

Structural Information

Molecular Formula
C32H39N5O6
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=NC(=N2)C(=O)O)C(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C32H39N5O6/c38-28(33-24-15-7-9-17-26(24)42-20-22-11-3-1-4-12-22)19-37-30(35-29(36-37)32(40)41)31(39)34-25-16-8-10-18-27(25)43-21-23-13-5-2-6-14-23/h1-6,11-14,24-27H,7-10,15-21H2,(H,33,38)(H,34,39)(H,40,41)/t24-,25-,26-,27-/m0/s1
InChIKey
KXVIDEXTSMTUEL-FWEHEUNISA-N
Compound name
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

589.29004 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.29732 231.9
[M+Na]+ 612.27926 227.4
[M-H]- 588.28276 239.7
[M+NH4]+ 607.32386 228.5
[M+K]+ 628.25320 223.5
[M+H-H2O]+ 572.28730 217.6
[M+HCOO]- 634.28824 241.0
[M+CH3COO]- 648.30389 258.1
[M+Na-2H]- 610.26471 226.4
[M]+ 589.28949 225.6
[M]- 589.29059 225.6
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