CID 6508719

Di-8-anepps

Structural Information

Molecular Formula
C36H53N2O3S
SMILES
CCCCCCCCN(CCCCCCCC)C1=CC2=C(C=C1)C=C(C=C2)/C=C/C3=CC=[N+](C=C3)CCCS(=O)(=O)O
InChI
InChI=1S/C36H52N2O3S/c1-3-5-7-9-11-13-25-38(26-14-12-10-8-6-4-2)36-21-20-34-30-33(18-19-35(34)31-36)17-16-32-22-27-37(28-23-32)24-15-29-42(39,40)41/h16-23,27-28,30-31H,3-15,24-26,29H2,1-2H3/p+1
InChIKey
IXFSUSNUALIXLU-UHFFFAOYSA-O
Compound name
3-[4-[(E)-2-[6-(dioctylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

108
References

17
Patents

593.3777 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.38498 256.1
[M+Na]+ 616.36692 255.5
[M-H]- 592.37042 258.8
[M+NH4]+ 611.41152 258.0
[M+K]+ 632.34086 241.1
[M+H-H2O]+ 576.37496 246.3
[M+HCOO]- 638.37590 265.1
[M+CH3COO]- 652.39155 255.7
[M+Na-2H]- 614.35237 255.0
[M]+ 593.37715 263.2
[M]- 593.37825 263.2
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

patents stripe