CID 16074277

Schembl14078614

Structural Information

Molecular Formula
C36H46N4O6
SMILES
CCOC(=O)C1=NN(C(=C1)C(=O)N(C)[C@H]2CCCC[C@@H]2OCC3=CC=CC=C3)CC(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5
InChI
InChI=1S/C36H46N4O6/c1-3-44-36(43)29-22-31(35(42)39(2)30-19-11-13-21-33(30)46-25-27-16-8-5-9-17-27)40(38-29)23-34(41)37-28-18-10-12-20-32(28)45-24-26-14-6-4-7-15-26/h4-9,14-17,22,28,30,32-33H,3,10-13,18-21,23-25H2,1-2H3,(H,37,41)/t28-,30-,32-,33-/m0/s1
InChIKey
CWLREMOAZANSHH-RFSHUQOCSA-N
Compound name
ethyl 5-[methyl-[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

630.34174 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.34902 247.6
[M+Na]+ 653.33096 241.9
[M-H]- 629.33446 258.3
[M+NH4]+ 648.37556 245.0
[M+K]+ 669.30490 239.6
[M+H-H2O]+ 613.33900 233.0
[M+HCOO]- 675.33994 258.4
[M+CH3COO]- 689.35559 270.5
[M+Na-2H]- 651.31641 239.3
[M]+ 630.34119 244.7
[M]- 630.34229 244.7
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