CID 5274818

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

Structural Information

Molecular Formula
C30H32N4O2S
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)C6CCC6
InChI
InChI=1S/C30H32N4O2S/c35-28(21-7-3-8-21)34-30-33-26-14-13-25(17-27(26)37-30)32-29(36)23-9-4-10-24(16-23)31-18-19-11-12-20-5-1-2-6-22(20)15-19/h1-2,5-6,11-15,17,21,23-24,31H,3-4,7-10,16,18H2,(H,32,36)(H,33,34,35)/t23-,24-/m1/s1
InChIKey
DGSLFPMHFOWLJO-DNQXCXABSA-N
Compound name
(1R,3R)-N-[2-(cyclobutanecarbonylamino)-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

512.2246 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.23188 213.8
[M+Na]+ 535.21382 213.0
[M-H]- 511.21732 223.5
[M+NH4]+ 530.25842 214.3
[M+K]+ 551.18776 210.3
[M+H-H2O]+ 495.22186 196.4
[M+HCOO]- 557.22280 224.6
[M+CH3COO]- 571.23845 218.2
[M+Na-2H]- 533.19927 213.0
[M]+ 512.22405 219.1
[M]- 512.22515 219.1
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.