CID 165448

C.i. direct brown 27

Structural Information

Molecular Formula
C39H27N7O9S2
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C4C=CC(=CC4=C(C=C3)N=NC5=C6C=C(C=CC6=C(C=C5)N)S(=O)(=O)O)S(=O)(=O)O)N=NC7=CC(=C(C=C7)O)C(=O)O
InChI
InChI=1S/C39H27N7O9S2/c40-34-14-15-36(31-20-27(56(50,51)52)10-12-29(31)34)45-46-37-17-16-35(30-13-11-28(21-32(30)37)57(53,54)55)44-42-25-7-3-23(4-8-25)22-1-5-24(6-2-22)41-43-26-9-18-38(47)33(19-26)39(48)49/h1-21,47H,40H2,(H,48,49)(H,50,51,52)(H,53,54,55)
InChIKey
CUNNYUYNEAFVBM-UHFFFAOYSA-N
Compound name
5-[[4-[4-[[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

801.13116 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.13844 265.5
[M+Na]+ 824.12038 272.3
[M+NH4]+ 819.16498 270.7
[M+K]+ 840.09432 269.2
[M-H]- 800.12388 265.8
[M+Na-2H]- 822.10583 289.5
[M]+ 801.13061 269.3
[M]- 801.13171 269.3
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.