CID 3024916

97552-65-3

Structural Information

Molecular Formula
C35H54N2O9S2
SMILES
CCCCCCCCCCCCCCCCCCOC1=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/C35H54N2O9S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-46-32-23-21-29(47(40,41)36-2)26-30(32)37-35(39)27-31(38)28-20-22-33(45-3)34(25-28)48(42,43)44/h20-23,25-26,36H,4-19,24,27H2,1-3H3,(H,37,39)(H,42,43,44)
InChIKey
QAOHHICCXNNOLM-UHFFFAOYSA-N
Compound name
2-methoxy-5-[3-[5-(methylsulfamoyl)-2-octadecoxyanilino]-3-oxopropanoyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.3271 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.33438 266.5
[M+Na]+ 733.31632 262.2
[M-H]- 709.31982 245.0
[M+NH4]+ 728.36092 253.4
[M+K]+ 749.29026 256.4
[M+H-H2O]+ 693.32436 255.0
[M+HCOO]- 755.32530 262.1
[M+CH3COO]- 769.34095 278.4
[M+Na-2H]- 731.30177 264.1
[M]+ 710.32655 249.3
[M]- 710.32765 249.3
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.