CID 5274817

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

Structural Information

Molecular Formula
C29H30N4O2S
SMILES
C1C[C@H](C[C@@H](C1)NCC2=CC3=CC=CC=C3C=C2)C(=O)NC4=CC5=C(C=C4)N=C(S5)NC(=O)C6CC6
InChI
InChI=1S/C29H30N4O2S/c34-27(20-10-11-20)33-29-32-25-13-12-24(16-26(25)36-29)31-28(35)22-6-3-7-23(15-22)30-17-18-8-9-19-4-1-2-5-21(19)14-18/h1-2,4-5,8-9,12-14,16,20,22-23,30H,3,6-7,10-11,15,17H2,(H,31,35)(H,32,33,34)/t22-,23-/m1/s1
InChIKey
JGTULUAPQFSBCZ-DHIUTWEWSA-N
Compound name
(1R,3R)-N-[2-(cyclopropanecarbonylamino)-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

498.20895 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.21623 199.8
[M+Na]+ 521.19817 204.2
[M-H]- 497.20167 210.9
[M+NH4]+ 516.24277 203.5
[M+K]+ 537.17211 196.8
[M+H-H2O]+ 481.20621 191.6
[M+HCOO]- 543.20715 214.4
[M+CH3COO]- 557.22280 206.5
[M+Na-2H]- 519.18362 201.9
[M]+ 498.20840 201.0
[M]- 498.20950 201.0
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.