CID 11498689

Schembl14078510

Structural Information

Molecular Formula
C40H49N5O8S
SMILES
COC1=CC(=C(C=C1)OC)S(=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
InChI
InChI=1S/C40H49N5O8S/c1-50-30-21-22-36(51-2)37(23-30)54(48,49)44-38-24-33(40(47)42-32-18-10-12-20-35(32)53-27-29-15-7-4-8-16-29)45(43-38)25-39(46)41-31-17-9-11-19-34(31)52-26-28-13-5-3-6-14-28/h3-8,13-16,21-24,31-32,34-35H,9-12,17-20,25-27H2,1-2H3,(H,41,46)(H,42,47)(H,43,44)/t31-,32-,34-,35-/m0/s1
InChIKey
ZAUNUHXXRNXHKG-IIFAZUGRSA-N
Compound name
5-[(2,5-dimethoxyphenyl)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

759.3302 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.33748 262.0
[M+Na]+ 782.31942 255.9
[M-H]- 758.32292 274.0
[M+NH4]+ 777.36402 253.7
[M+K]+ 798.29336 253.8
[M+H-H2O]+ 742.32746 248.2
[M+HCOO]- 804.32840 268.6
[M+CH3COO]- 818.34405 289.8
[M+Na-2H]- 780.30487 259.6
[M]+ 759.32965 261.3
[M]- 759.33075 261.3
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