CID 5274790

Chembl252545

Structural Information

Molecular Formula
C27H25N5OS
SMILES
C1=CC=C2C=C(C=CC2=C1)CNCCNC(=O)C3=CC4=C(C=C3)N=C(S4)NCC5=CC=CC=N5
InChI
InChI=1S/C27H25N5OS/c33-26(30-14-13-28-17-19-8-9-20-5-1-2-6-21(20)15-19)22-10-11-24-25(16-22)34-27(32-24)31-18-23-7-3-4-12-29-23/h1-12,15-16,28H,13-14,17-18H2,(H,30,33)(H,31,32)
InChIKey
POTYZNMFZDFMQC-UHFFFAOYSA-N
Compound name
N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(pyridin-2-ylmethylamino)-1,3-benzothiazole-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

467.17798 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.18526 203.8
[M+Na]+ 490.16720 210.0
[M-H]- 466.17070 212.3
[M+NH4]+ 485.21180 212.2
[M+K]+ 506.14114 201.5
[M+H-H2O]+ 450.17524 193.1
[M+HCOO]- 512.17618 221.7
[M+CH3COO]- 526.19183 211.6
[M+Na-2H]- 488.15265 210.0
[M]+ 467.17743 207.2
[M]- 467.17853 207.2
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.