CID 5274780

N-[6-[3-(2-naphthylmethylamino)propanoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide

Structural Information

Molecular Formula
C28H30N4O2S
SMILES
C1CCC(CC1)C(=O)NC2=NC3=C(S2)C=C(C=C3)NC(=O)CCNCC4=CC5=CC=CC=C5C=C4
InChI
InChI=1S/C28H30N4O2S/c33-26(14-15-29-18-19-10-11-20-6-4-5-9-22(20)16-19)30-23-12-13-24-25(17-23)35-28(31-24)32-27(34)21-7-2-1-3-8-21/h4-6,9-13,16-17,21,29H,1-3,7-8,14-15,18H2,(H,30,33)(H,31,32,34)
InChIKey
BZYXBOWJTMYELH-UHFFFAOYSA-N
Compound name
N-[6-[3-(naphthalen-2-ylmethylamino)propanoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.20895 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.21623 208.7
[M+Na]+ 509.19817 210.9
[M-H]- 485.20167 216.9
[M+NH4]+ 504.24277 217.1
[M+K]+ 525.17211 204.0
[M+H-H2O]+ 469.20621 198.7
[M+HCOO]- 531.20715 222.6
[M+CH3COO]- 545.22280 214.9
[M+Na-2H]- 507.18362 210.8
[M]+ 486.20840 207.9
[M]- 486.20950 207.9
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

No patent data available for this compound.