CID 5100151

478250-29-2

Structural Information

Molecular Formula
C49H62ClN5O7S2
SMILES
CCCCCCCCCCCCCCCCCCN(C)C1=C(C=C(C=C1)S(=O)(=O)O)NC(=O)C2=C(C3=CC=CC=C3C(=C2)N=NC4=C(C=CC(=C4)NS(=O)(=O)C5=CC=C(C=C5)C)Cl)O
InChI
InChI=1S/C49H62ClN5O7S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-32-55(3)47-31-29-39(64(60,61)62)34-46(47)51-49(57)42-35-44(40-22-19-20-23-41(40)48(42)56)52-53-45-33-37(26-30-43(45)50)54-63(58,59)38-27-24-36(2)25-28-38/h19-20,22-31,33-35,54,56H,4-18,21,32H2,1-3H3,(H,51,57)(H,60,61,62)
InChIKey
GACNLHAZOVSTCC-UHFFFAOYSA-N
Compound name
3-[[4-[[2-chloro-5-[(4-methylphenyl)sulfonylamino]phenyl]diazenyl]-1-hydroxynaphthalene-2-carbonyl]amino]-4-[methyl(octadecyl)amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

931.3779 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 932.38518 308.4
[M+Na]+ 954.36712 303.4
[M-H]- 930.37062 316.7
[M+NH4]+ 949.41172 297.8
[M+K]+ 970.34106 298.4
[M+H-H2O]+ 914.37516 294.7
[M+HCOO]- 976.37610 311.3
[M+CH3COO]- 990.39175 326.8
[M+Na-2H]- 952.35257 311.4
[M]+ 931.37735 320.9
[M]- 931.37845 320.9
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

patents stripe