CID 3768481

3-({4-[(e)-(2,6-dichlorophenyl)diazenyl]-1-hydroxy-2-naphthoyl}amino)-4-[methyl(octadecyl)amino]benzenesulfonic acid

Structural Information

Molecular Formula
C42H54Cl2N4O5S
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=C4Cl)Cl)O
InChI
InChI=1S/C42H54Cl2N4O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-48(2)39-27-26-31(54(51,52)53)29-38(39)45-42(50)34-30-37(32-22-18-19-23-33(32)41(34)49)46-47-40-35(43)24-21-25-36(40)44/h18-19,21-27,29-30,49H,3-17,20,28H2,1-2H3,(H,45,50)(H,51,52,53)
InChIKey
OFKWWGSQSKFMHV-UHFFFAOYSA-N
Compound name
3-[[4-[(2,6-dichlorophenyl)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

796.3192 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.32648 291.0
[M+Na]+ 819.30842 290.5
[M-H]- 795.31192 298.8
[M+NH4]+ 814.35302 287.8
[M+K]+ 835.28236 283.6
[M+H-H2O]+ 779.31646 279.3
[M+HCOO]- 841.31740 295.7
[M+CH3COO]- 855.33305 304.0
[M+Na-2H]- 817.29387 287.4
[M]+ 796.31865 305.6
[M]- 796.31975 305.6
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