CID 16074204

Schembl14078517

Structural Information

Molecular Formula
C42H51N5O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)NCCCC3=CC=CC=C3)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C42H51N5O5/c48-40(44-34-22-10-12-24-38(34)51-29-32-17-6-2-7-18-32)28-47-37(27-36(46-47)41(49)43-26-14-21-31-15-4-1-5-16-31)42(50)45-35-23-11-13-25-39(35)52-30-33-19-8-3-9-20-33/h1-9,15-20,27,34-35,38-39H,10-14,21-26,28-30H2,(H,43,49)(H,44,48)(H,45,50)/t34-,35-,38-,39-/m0/s1
InChIKey
SCPQRZRFHMXDSC-MHAZMVRYSA-N
Compound name
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(3-phenylpropyl)pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

705.38904 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.39632 257.5
[M+Na]+ 728.37826 249.1
[M-H]- 704.38176 268.6
[M+NH4]+ 723.42286 250.2
[M+K]+ 744.35220 244.2
[M+H-H2O]+ 688.38630 241.2
[M+HCOO]- 750.38724 267.5
[M+CH3COO]- 764.40289 283.0
[M+Na-2H]- 726.36371 250.8
[M]+ 705.38849 250.5
[M]- 705.38959 250.5
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