CID 16074207

Schembl14078522

Structural Information

Molecular Formula
C38H43Cl2N5O7S
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)NS(=O)(=O)C3=C(C(=CC(=C3)Cl)Cl)O)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C38H43Cl2N5O7S/c39-27-19-28(40)37(47)34(20-27)53(49,50)44-35-21-31(38(48)42-30-16-8-10-18-33(30)52-24-26-13-5-2-6-14-26)45(43-35)22-36(46)41-29-15-7-9-17-32(29)51-23-25-11-3-1-4-12-25/h1-6,11-14,19-21,29-30,32-33,47H,7-10,15-18,22-24H2,(H,41,46)(H,42,48)(H,43,44)/t29-,30-,32-,33-/m0/s1
InChIKey
FMXKUYDZKWVUOQ-ULDMLYOQSA-N
Compound name
5-[(3,5-dichloro-2-hydroxyphenyl)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

783.226 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.23328 262.5
[M+Na]+ 806.21522 259.7
[M-H]- 782.21872 274.0
[M+NH4]+ 801.25982 255.5
[M+K]+ 822.18916 255.7
[M+H-H2O]+ 766.22326 251.1
[M+HCOO]- 828.22420 260.0
[M+CH3COO]- 842.23985 287.3
[M+Na-2H]- 804.20067 259.1
[M]+ 783.22545 264.3
[M]- 783.22655 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