CID 316503

2-hexadecylsulfonyl-5-[[(3-methyl-5-sulfo-benzothiazol-2-ylidene)amino]sulfamoyl]benzoic acid

Structural Information

Molecular Formula
C31H45N3O9S4
SMILES
CCCCCCCCCCCCCCCCS(=O)(=O)C1=C(C=C(C=C1)S(=O)(=O)NN=C2N(C3=C(S2)C=CC(=C3)S(=O)(=O)O)C)C(=O)O
InChI
InChI=1S/C31H45N3O9S4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-45(37,38)29-20-18-24(22-26(29)30(35)36)46(39,40)33-32-31-34(2)27-23-25(47(41,42)43)17-19-28(27)44-31/h17-20,22-23,33H,3-16,21H2,1-2H3,(H,35,36)(H,41,42,43)
InChIKey
ACLJLSKRXVFLTA-UHFFFAOYSA-N
Compound name
2-hexadecylsulfonyl-5-[[(3-methyl-5-sulfo-1,3-benzothiazol-2-ylidene)amino]sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.20386 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.21114 268.5
[M+Na]+ 754.19308 267.5
[M-H]- 730.19658 266.9
[M+NH4]+ 749.23768 265.2
[M+K]+ 770.16702 257.5
[M+H-H2O]+ 714.20112 260.5
[M+HCOO]- 776.20206 264.1
[M+CH3COO]- 790.21771 271.6
[M+Na-2H]- 752.17853 275.4
[M]+ 731.20331 276.0
[M]- 731.20441 276.0
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.