CID 3254025

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

Structural Information

Molecular Formula
C48H60N4O6S
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)C5=CC=CC=C5)O)O
InChI
InChI=1S/C48H60N4O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-32-52(2)45-30-29-38(59(56,57)58)34-43(45)49-48(55)41-35-42(39-26-21-22-27-40(39)47(41)54)50-51-44-33-37(28-31-46(44)53)36-24-19-18-20-25-36/h18-22,24-31,33-35,53-54H,3-17,23,32H2,1-2H3,(H,49,55)(H,56,57,58)
InChIKey
ZXFJYYOPRMVZDZ-UHFFFAOYSA-N
Compound name
3-[[1-hydroxy-4-[(2-hydroxy-5-phenylphenyl)diazenyl]naphthalene-2-carbonyl]amino]-4-[methyl(octadecyl)amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

820.42334 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.43062 296.6
[M+Na]+ 843.41256 291.8
[M-H]- 819.41606 305.0
[M+NH4]+ 838.45716 288.4
[M+K]+ 859.38650 286.6
[M+H-H2O]+ 803.42060 280.9
[M+HCOO]- 865.42154 307.3
[M+CH3COO]- 879.43719 311.1
[M+Na-2H]- 841.39801 294.3
[M]+ 820.42279 304.6
[M]- 820.42389 304.6
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