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]+ 706.396316 257.5
[M+Na]+ 728.378258 249.1
[M-H]- 704.381764 268.6
[M+NH4]+ 723.422863 250.2
[M+K]+ 744.352198 244.2
[M+H-H2O]+ 688.386300 241.2
[M+HCOO]- 750.387241 267.5
[M+CH3COO]- 764.402891 283.0
[M+Na-2H]- 726.363706 250.8
[M]+ 705.38849142 250.5
[M]- 705.38958858 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