CID 16074192

1h-1,2,4-triazole-1-acetamide, 3-[[(3-chloro-2-methylphenyl)sulfonyl]amino]-n-[(1s,2s)-2-(phenylmethoxy)cyclohexyl]-5-[[[(1s,2s)-2-(phenylmethoxy)cyclohexyl]amino]carbonyl]-

Structural Information

Molecular Formula
C38H45ClN6O6S
SMILES
CC1=C(C=CC=C1Cl)S(=O)(=O)NC2=NN(C(=N2)C(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)CC(=O)N[C@H]5CCCC[C@@H]5OCC6=CC=CC=C6
InChI
InChI=1S/C38H45ClN6O6S/c1-26-29(39)17-12-22-34(26)52(48,49)44-38-42-36(37(47)41-31-19-9-11-21-33(31)51-25-28-15-6-3-7-16-28)45(43-38)23-35(46)40-30-18-8-10-20-32(30)50-24-27-13-4-2-5-14-27/h2-7,12-17,22,30-33H,8-11,18-21,23-25H2,1H3,(H,40,46)(H,41,47)(H,43,44)/t30-,31-,32-,33-/m0/s1
InChIKey
LFVIPUNVRSRNDP-YRCZKMHPSA-N
Compound name
5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-1,2,4-triazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

748.281 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.28828 260.4
[M+Na]+ 771.27022 257.0
[M-H]- 747.27372 272.0
[M+NH4]+ 766.31482 252.8
[M+K]+ 787.24416 252.1
[M+H-H2O]+ 731.27826 246.9
[M+HCOO]- 793.27920 262.1
[M+CH3COO]- 807.29485 285.3
[M+Na-2H]- 769.25567 257.5
[M]+ 748.28045 260.0
[M]- 748.28155 260.0
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.