CID 16074212

Schembl14078528

Structural Information

Molecular Formula
C44H52N6O6S
SMILES
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC3=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/C44H52N6O6S/c1-49(2)37-23-13-20-34-33(37)19-14-26-41(34)57(53,54)48-42-27-38(44(52)46-36-22-10-12-25-40(36)56-30-32-17-7-4-8-18-32)50(47-42)28-43(51)45-35-21-9-11-24-39(35)55-29-31-15-5-3-6-16-31/h3-8,13-20,23,26-27,35-36,39-40H,9-12,21-22,24-25,28-30H2,1-2H3,(H,45,51)(H,46,52)(H,47,48)/t35-,36-,39-,40-/m0/s1
InChIKey
WMKUUNJLZIMOHM-KEAHXZLPSA-N
Compound name
5-[[5-(dimethylamino)naphthalen-1-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

792.3669 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.37418 264.8
[M+Na]+ 815.35612 258.8
[M-H]- 791.35962 278.1
[M+NH4]+ 810.40072 256.4
[M+K]+ 831.33006 256.2
[M+H-H2O]+ 775.36416 250.7
[M+HCOO]- 837.36510 271.9
[M+CH3COO]- 851.38075 300.5
[M+Na-2H]- 813.34157 264.9
[M]+ 792.36635 263.4
[M]- 792.36745 263.4
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