CID 494233

1,1-dihexadecyl[?]

Structural Information

Molecular Formula
C42H72N2S2
SMILES
CCCCCCCCCCCCCCCC[N+]1=CC2=C(C=C1)SC3=C(S2)C=C[N+](=C3)CCCCCCCCCCCCCCCC
InChI
InChI=1S/C42H72N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-43-35-31-39-41(37-43)45-40-32-36-44(38-42(40)46-39)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-38H,3-30,33-34H2,1-2H3/q+2
InChIKey
SOJSIMJDTJMHFY-UHFFFAOYSA-N
Compound name
5,12-dihexadecyl-2,9-dithia-5,12-diazoniatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.5137 Da
Monoisotopic Mass

17.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.52098 265.9
[M+Na]+ 691.50292 262.1
[M-H]- 667.50642 262.4
[M+NH4]+ 686.54752 265.6
[M+K]+ 707.47686 239.6
[M+H-H2O]+ 651.51096 258.2
[M+HCOO]- 713.51190 264.1
[M+CH3COO]- 727.52755 264.7
[M+Na-2H]- 689.48837 262.4
[M]+ 668.51315 273.9
[M]- 668.51425 273.9
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.