CID 11679501

Schembl14078467

Structural Information

Molecular Formula
C38H43Br2N5O6S
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)NS(=O)(=O)C3=CC(=C(C=C3)Br)Br)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C38H43Br2N5O6S/c39-29-20-19-28(21-30(29)40)52(48,49)44-36-22-33(38(47)42-32-16-8-10-18-35(32)51-25-27-13-5-2-6-14-27)45(43-36)23-37(46)41-31-15-7-9-17-34(31)50-24-26-11-3-1-4-12-26/h1-6,11-14,19-22,31-32,34-35H,7-10,15-18,23-25H2,(H,41,46)(H,42,47)(H,43,44)/t31-,32-,34-,35-/m0/s1
InChIKey
NMMRZUARKNEPOB-IIFAZUGRSA-N
Compound name
5-[(3,4-dibromophenyl)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

855.13007 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.13735 240.1
[M+Na]+ 878.11929 237.4
[M-H]- 854.12279 252.0
[M+NH4]+ 873.16389 237.6
[M+K]+ 894.09323 225.4
[M+H-H2O]+ 838.12733 243.3
[M+HCOO]- 900.12827 242.7
[M+CH3COO]- 914.14392 280.6
[M+Na-2H]- 876.10474 238.8
[M]+ 855.12952 269.3
[M]- 855.13062 269.3
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