CID 486282

N,n'-bis[4-(1,3-benzothiazol-2-yl)phenyl]octanediamide

Structural Information

Molecular Formula
C34H30N4O2S2
SMILES
C1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)CCCCCCC(=O)NC4=CC=C(C=C4)C5=NC6=CC=CC=C6S5
InChI
InChI=1S/C34H30N4O2S2/c39-31(35-25-19-15-23(16-20-25)33-37-27-9-5-7-11-29(27)41-33)13-3-1-2-4-14-32(40)36-26-21-17-24(18-22-26)34-38-28-10-6-8-12-30(28)42-34/h5-12,15-22H,1-4,13-14H2,(H,35,39)(H,36,40)
InChIKey
CTCRTKWHLOPIND-UHFFFAOYSA-N
Compound name
N,N'-bis[4-(1,3-benzothiazol-2-yl)phenyl]octanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

590.181 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.18828 236.0
[M+Na]+ 613.17022 243.3
[M-H]- 589.17372 247.9
[M+NH4]+ 608.21482 242.2
[M+K]+ 629.14416 234.3
[M+H-H2O]+ 573.17826 227.5
[M+HCOO]- 635.17920 248.8
[M+CH3COO]- 649.19485 242.4
[M+Na-2H]- 611.15567 236.4
[M]+ 590.18045 243.7
[M]- 590.18155 243.7
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.