CID 16074264

Schembl14078596

Structural Information

Molecular Formula
C36H48N6O5
SMILES
CC(C)NC(=O)NC1=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/C36H48N6O5/c1-25(2)37-36(45)40-33-21-30(35(44)39-29-18-10-12-20-32(29)47-24-27-15-7-4-8-16-27)42(41-33)22-34(43)38-28-17-9-11-19-31(28)46-23-26-13-5-3-6-14-26/h3-8,13-16,21,25,28-29,31-32H,9-12,17-20,22-24H2,1-2H3,(H,38,43)(H,39,44)(H2,37,40,41,45)/t28-,29-,31-,32-/m0/s1
InChIKey
XODFMVGFJBSFPO-ATVIEFTBSA-N
Compound name
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-(propan-2-ylcarbamoylamino)pyrazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

644.3686 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.37588 244.6
[M+Na]+ 667.35782 237.1
[M-H]- 643.36132 254.0
[M+NH4]+ 662.40242 240.5
[M+K]+ 683.33176 234.3
[M+H-H2O]+ 627.36586 230.4
[M+HCOO]- 689.36680 256.2
[M+CH3COO]- 703.38245 276.6
[M+Na-2H]- 665.34327 238.6
[M]+ 644.36805 237.8
[M]- 644.36915 237.8
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