CID 71587917

1058073-52-1

Structural Information

Molecular Formula
C36H47N5O4S
SMILES
CN1C[C@H]2CC[C@@H](C1)N2C[C@]34C[C@H]3C5=C(C=CC(=C5)OC)C6=C(C7=C(N6C4)C=C(C=C7)C(=O)NS(=O)(=O)N(C)C)C8CCCCC8
InChI
InChI=1S/C36H47N5O4S/c1-38(2)46(43,44)37-35(42)24-10-14-29-32(16-24)41-22-36(21-40-25-11-12-26(40)20-39(3)19-25)18-31(36)30-17-27(45-4)13-15-28(30)34(41)33(29)23-8-6-5-7-9-23/h10,13-17,23,25-26,31H,5-9,11-12,18-22H2,1-4H3,(H,37,42)/t25-,26+,31-,36-/m0/s1
InChIKey
NTVBWCGQGDQXKB-VZWJJORISA-N
Compound name
(8S,10S)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[[(1S,5R)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

44
References

0
Patents

645.3349 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.34218 244.6
[M+Na]+ 668.32412 248.1
[M-H]- 644.32762 252.4
[M+NH4]+ 663.36872 247.6
[M+K]+ 684.29806 245.1
[M+H-H2O]+ 628.33216 238.3
[M+HCOO]- 690.33310 244.9
[M+CH3COO]- 704.34875 246.9
[M+Na-2H]- 666.30957 242.5
[M]+ 645.33435 247.3
[M]- 645.33545 247.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.