CID 16074205

Schembl14078519

Structural Information

Molecular Formula
C39H51N5O7
SMILES
CC(C)(C)OC(=O)CNC(=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/C39H51N5O7/c1-39(2,3)51-36(46)23-40-37(47)31-22-32(38(48)42-30-19-11-13-21-34(30)50-26-28-16-8-5-9-17-28)44(43-31)24-35(45)41-29-18-10-12-20-33(29)49-25-27-14-6-4-7-15-27/h4-9,14-17,22,29-30,33-34H,10-13,18-21,23-26H2,1-3H3,(H,40,47)(H,41,45)(H,42,48)/t29-,30-,33-,34-/m0/s1
InChIKey
PWYVQTWSWFNWCA-ANFUHZJESA-N
Compound name
tert-butyl 2-[[1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carbonyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

701.37885 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.38613 257.2
[M+Na]+ 724.36807 249.0
[M-H]- 700.37157 266.4
[M+NH4]+ 719.41267 250.8
[M+K]+ 740.34201 247.8
[M+H-H2O]+ 684.37611 243.5
[M+HCOO]- 746.37705 265.5
[M+CH3COO]- 760.39270 283.2
[M+Na-2H]- 722.35352 251.2
[M]+ 701.37830 253.2
[M]- 701.37940 253.2
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