CID 3017646

66096-03-5

Structural Information

Molecular Formula
C33H50N2O9S2
SMILES
CCCCCCCCCCCCCCCCOC1=C(C=C(C=C1)S(=O)(=O)NC)NC(=O)CC(=O)C2=CC(=C(C=C2)OC)S(=O)(=O)O
InChI
InChI=1S/C33H50N2O9S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-44-30-21-19-27(45(38,39)34-2)24-28(30)35-33(37)25-29(36)26-18-20-31(43-3)32(23-26)46(40,41)42/h18-21,23-24,34H,4-17,22,25H2,1-3H3,(H,35,37)(H,40,41,42)
InChIKey
LBTKPLRRQHGCRH-UHFFFAOYSA-N
Compound name
5-[3-[2-hexadecoxy-5-(methylsulfamoyl)anilino]-3-oxopropanoyl]-2-methoxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.2958 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.30308 259.3
[M+Na]+ 705.28502 256.0
[M-H]- 681.28852 260.0
[M+NH4]+ 700.32962 246.7
[M+K]+ 721.25896 250.4
[M+H-H2O]+ 665.29306 248.1
[M+HCOO]- 727.29400 256.2
[M+CH3COO]- 741.30965 273.0
[M+Na-2H]- 703.27047 257.6
[M]+ 682.29525 270.9
[M]- 682.29635 270.9
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.