CID 16074282

1h-pyrazole-3-carboxylic acid, 1-[1-methyl-2-oxo-2-[[(2s)-2-(phenylmethoxy)cyclohexyl]amino]ethyl]-5-[[[(1s,2s)-2-(phenylmethoxy)cyclohexyl]amino]carbonyl]-, ethyl ester

Structural Information

Molecular Formula
C36H46N4O6
SMILES
CCOC(=O)C1=NN(C(=C1)C(=O)N[C@H]2CCCC[C@@H]2OCC3=CC=CC=C3)C(C)C(=O)NC4CCCC[C@@H]4OCC5=CC=CC=C5
InChI
InChI=1S/C36H46N4O6/c1-3-44-36(43)30-22-31(35(42)38-29-19-11-13-21-33(29)46-24-27-16-8-5-9-17-27)40(39-30)25(2)34(41)37-28-18-10-12-20-32(28)45-23-26-14-6-4-7-15-26/h4-9,14-17,22,25,28-29,32-33H,3,10-13,18-21,23-24H2,1-2H3,(H,37,41)(H,38,42)/t25?,28?,29-,32-,33-/m0/s1
InChIKey
CIJNPGZSNQWNGT-IEFHUZAQSA-N
Compound name
ethyl 1-[1-oxo-1-[[(2S)-2-phenylmethoxycyclohexyl]amino]propan-2-yl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.34174 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.34902 246.5
[M+Na]+ 653.33096 240.3
[M-H]- 629.33446 255.9
[M+NH4]+ 648.37556 243.2
[M+K]+ 669.30490 237.4
[M+H-H2O]+ 613.33900 232.2
[M+HCOO]- 675.33994 255.9
[M+CH3COO]- 689.35559 268.6
[M+Na-2H]- 651.31641 238.0
[M]+ 630.34119 241.9
[M]- 630.34229 241.9
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

No patent data available for this compound.