CID 16074211

Schembl14078527

Structural Information

Molecular Formula
C37H46ClN7O6S
SMILES
CC1=NN(C(=C1S(=O)(=O)NC2=NN(C(=C2)C(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)CC(=O)N[C@H]5CCCC[C@@H]5OCC6=CC=CC=C6)Cl)C
InChI
InChI=1S/C37H46ClN7O6S/c1-25-35(36(38)44(2)41-25)52(48,49)43-33-21-30(37(47)40-29-18-10-12-20-32(29)51-24-27-15-7-4-8-16-27)45(42-33)22-34(46)39-28-17-9-11-19-31(28)50-23-26-13-5-3-6-14-26/h3-8,13-16,21,28-29,31-32H,9-12,17-20,22-24H2,1-2H3,(H,39,46)(H,40,47)(H,42,43)/t28-,29-,31-,32-/m0/s1
InChIKey
NAZQNXUODBMPHF-ATVIEFTBSA-N
Compound name
5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-2-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

751.2919 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.29918 261.6
[M+Na]+ 774.28112 260.1
[M-H]- 750.28462 274.4
[M+NH4]+ 769.32572 255.3
[M+K]+ 790.25506 255.6
[M+H-H2O]+ 734.28916 249.7
[M+HCOO]- 796.29010 264.8
[M+CH3COO]- 810.30575 285.3
[M+Na-2H]- 772.26657 256.7
[M]+ 751.29135 264.3
[M]- 751.29245 264.3
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