CID 16074291

Schembl14078629

Structural Information

Molecular Formula
C41H57N5O7
SMILES
CCOC(CCCNC(=O)C1=NN(C(=C1)C(=O)N[C@H]2CCCC[C@@H]2OCC3=CC=CC=C3)CC(=O)NC4CCCC[C@@H]4OCC5=CC=CC=C5)OCC
InChI
InChI=1S/C41H57N5O7/c1-3-50-39(51-4-2)24-15-25-42-40(48)34-26-35(41(49)44-33-21-12-14-23-37(33)53-29-31-18-9-6-10-19-31)46(45-34)27-38(47)43-32-20-11-13-22-36(32)52-28-30-16-7-5-8-17-30/h5-10,16-19,26,32-33,36-37,39H,3-4,11-15,20-25,27-29H2,1-2H3,(H,42,48)(H,43,47)(H,44,49)/t32?,33-,36-,37-/m0/s1
InChIKey
LEXRCOYSVPTSFF-VBFOVWDISA-N
Compound name
3-N-(4,4-diethoxybutyl)-1-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

731.4258 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.43308 264.6
[M+Na]+ 754.41502 254.7
[M-H]- 730.41852 272.8
[M+NH4]+ 749.45962 256.8
[M+K]+ 770.38896 252.8
[M+H-H2O]+ 714.42306 249.4
[M+HCOO]- 776.42400 273.6
[M+CH3COO]- 790.43965 289.3
[M+Na-2H]- 752.40047 256.2
[M]+ 731.42525 262.3
[M]- 731.42635 262.3
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