CID 3410667

3-{[1-hydroxy-4-((e)-{3-[(phenylsulfonyl)amino]phenyl}diazenyl)-2-naphthoyl]amino}-4-[methyl(octadecyl)amino]benzenesulfonic acid

Structural Information

Molecular Formula
C48H61N5O7S2
SMILES
CCCCCCCCCCCCCCCCCCN(C)C1=C(C=C(C=C1)S(=O)(=O)O)NC(=O)C2=C(C3=CC=CC=C3C(=C2)N=NC4=CC=CC(=C4)NS(=O)(=O)C5=CC=CC=C5)O
InChI
InChI=1S/C48H61N5O7S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-33-53(2)46-32-31-40(62(58,59)60)35-45(46)49-48(55)43-36-44(41-29-21-22-30-42(41)47(43)54)51-50-37-25-24-26-38(34-37)52-61(56,57)39-27-19-18-20-28-39/h18-22,24-32,34-36,52,54H,3-17,23,33H2,1-2H3,(H,49,55)(H,58,59,60)
InChIKey
JTWOCTWDOJBNTB-UHFFFAOYSA-N
Compound name
3-[[4-[[3-(benzenesulfonamido)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

883.40125 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 884.40853 297.6
[M+Na]+ 906.39047 291.1
[M-H]- 882.39397 305.1
[M+NH4]+ 901.43507 287.2
[M+K]+ 922.36441 286.2
[M+H-H2O]+ 866.39851 282.6
[M+HCOO]- 928.39945 304.8
[M+CH3COO]- 942.41510 319.3
[M+Na-2H]- 904.37592 302.3
[M]+ 883.40070 306.0
[M]- 883.40180 306.0
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

patents stripe