CID 5358660

Dtxsid20421011

Structural Information

Molecular Formula
C31H43Cl2N3O5S2
SMILES
CCCCCCCCCCCCCCCCOC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)N/N=C\2/N(C3=C(S2)C=C(C=C3Cl)Cl)C
InChI
InChI=1S/C31H43Cl2N3O5S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-41-26-18-17-23(30(37)38)20-28(26)43(39,40)35-34-31-36(2)29-25(33)21-24(32)22-27(29)42-31/h17-18,20-22,35H,3-16,19H2,1-2H3,(H,37,38)/b34-31-
InChIKey
LHEROMPUMPHORR-NMSHJFGGSA-N
Compound name
3-[[(Z)-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)amino]sulfamoyl]-4-hexadecoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

671.20215 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.20943 257.4
[M+Na]+ 694.19137 261.9
[M-H]- 670.19487 261.9
[M+NH4]+ 689.23597 261.0
[M+K]+ 710.16531 252.8
[M+H-H2O]+ 654.19941 250.1
[M+HCOO]- 716.20035 258.0
[M+CH3COO]- 730.21600 269.3
[M+Na-2H]- 692.17682 253.9
[M]+ 671.20160 273.5
[M]- 671.20270 273.5
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.