CID 11665019

Schembl14078502

Structural Information

Molecular Formula
C41H46ClN5O6S2
SMILES
CC1=C(SC2=C1C=C(C=C2)Cl)S(=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/C41H46ClN5O6S2/c1-27-31-22-30(42)20-21-37(31)54-41(27)55(50,51)46-38-23-34(40(49)44-33-17-9-11-19-36(33)53-26-29-14-6-3-7-15-29)47(45-38)24-39(48)43-32-16-8-10-18-35(32)52-25-28-12-4-2-5-13-28/h2-7,12-15,20-23,32-33,35-36H,8-11,16-19,24-26H2,1H3,(H,43,48)(H,44,49)(H,45,46)/t32-,33-,35-,36-/m0/s1
InChIKey
QLLGOGJJBJMOEA-IZVAWUQISA-N
Compound name
5-[(5-chloro-3-methyl-1-benzothiophen-2-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

803.2578 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.26508 267.1
[M+Na]+ 826.24702 265.6
[M-H]- 802.25052 280.9
[M+NH4]+ 821.29162 262.8
[M+K]+ 842.22096 261.1
[M+H-H2O]+ 786.25506 258.4
[M+HCOO]- 848.25600 267.2
[M+CH3COO]- 862.27165 267.9
[M+Na-2H]- 824.23247 265.4
[M]+ 803.25725 270.8
[M]- 803.25835 270.8
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