CID 16074248

Schembl14078572

Structural Information

Molecular Formula
C40H53N5O7
SMILES
COC(=O)CCCCCNC(=O)C1=NN(C(=C1)C(=O)N[C@H]2CCCC[C@@H]2OCC3=CC=CC=C3)CC(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5
InChI
InChI=1S/C40H53N5O7/c1-50-38(47)23-9-4-14-24-41-39(48)33-25-34(40(49)43-32-20-11-13-22-36(32)52-28-30-17-7-3-8-18-30)45(44-33)26-37(46)42-31-19-10-12-21-35(31)51-27-29-15-5-2-6-16-29/h2-3,5-8,15-18,25,31-32,35-36H,4,9-14,19-24,26-28H2,1H3,(H,41,48)(H,42,46)(H,43,49)/t31-,32-,35-,36-/m0/s1
InChIKey
UGUORAUWGIUGSR-VOIOCNMVSA-N
Compound name
methyl 6-[[1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carbonyl]amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

715.3945 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.40178 261.2
[M+Na]+ 738.38372 252.1
[M-H]- 714.38722 269.7
[M+NH4]+ 733.42832 254.0
[M+K]+ 754.35766 249.8
[M+H-H2O]+ 698.39176 246.3
[M+HCOO]- 760.39270 270.7
[M+CH3COO]- 774.40835 285.8
[M+Na-2H]- 736.36917 253.1
[M]+ 715.39395 257.9
[M]- 715.39505 257.9
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