CID 5274816

(1r,3r)-n-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]-3-(2-naphthylmethylamino)cyclohexanecarboxamide

Structural Information

Molecular Formula
C29H32N4O2S
SMILES
CC(C)C(=O)NC1=NC2=C(S1)C=C(C=C2)NC(=O)[C@@H]3CCC[C@H](C3)NCC4=CC5=CC=CC=C5C=C4
InChI
InChI=1S/C29H32N4O2S/c1-18(2)27(34)33-29-32-25-13-12-24(16-26(25)36-29)31-28(35)22-8-5-9-23(15-22)30-17-19-10-11-20-6-3-4-7-21(20)14-19/h3-4,6-7,10-14,16,18,22-23,30H,5,8-9,15,17H2,1-2H3,(H,31,35)(H,32,33,34)/t22-,23-/m1/s1
InChIKey
JINILTRBRUIBFE-DHIUTWEWSA-N
Compound name
(1R,3R)-N-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

500.2246 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.23188 215.1
[M+Na]+ 523.21382 217.2
[M-H]- 499.21732 223.5
[M+NH4]+ 518.25842 223.1
[M+K]+ 539.18776 210.9
[M+H-H2O]+ 483.22186 205.3
[M+HCOO]- 545.22280 227.5
[M+CH3COO]- 559.23845 221.0
[M+Na-2H]- 521.19927 215.0
[M]+ 500.22405 214.5
[M]- 500.22515 214.5
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.