CID 11549682

Schembl14078474

Structural Information

Molecular Formula
C47H57N7O7S
SMILES
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCNC(=O)C3=NN(C(=C3)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)CC(=O)N[C@H]6CCCC[C@@H]6OCC7=CC=CC=C7
InChI
InChI=1S/C47H57N7O7S/c1-53(2)40-23-13-20-36-35(40)19-14-26-44(36)62(58,59)49-28-27-48-46(56)39-29-41(47(57)51-38-22-10-12-25-43(38)61-32-34-17-7-4-8-18-34)54(52-39)30-45(55)50-37-21-9-11-24-42(37)60-31-33-15-5-3-6-16-33/h3-8,13-20,23,26,29,37-38,42-43,49H,9-12,21-22,24-25,27-28,30-32H2,1-2H3,(H,48,56)(H,50,55)(H,51,57)/t37-,38-,42-,43-/m0/s1
InChIKey
SFXIDHMZKAIAFD-LIFCYIFXSA-N
Compound name
3-N-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

863.404 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.41128 282.6
[M+Na]+ 886.39322 291.6
[M-H]- 862.39672 283.5
[M+NH4]+ 881.43782 287.1
[M+K]+ 902.36716 282.9
[M+H-H2O]+ 846.40126 260.1
[M+HCOO]- 908.40220 287.5
[M+CH3COO]- 922.41785 314.8
[M+Na-2H]- 884.37867 304.5
[M]+ 863.40345 322.0
[M]- 863.40455 322.0
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