CID 165448

6360-29-8

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
2
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 278.7
[M+Na]+ 824.12038 292.1
[M-H]- 800.12388 283.3
[M+NH4]+ 819.16498 286.0
[M+K]+ 840.09432 280.9
[M+H-H2O]+ 784.12842 261.6
[M+HCOO]- 846.12936 286.6
[M+CH3COO]- 860.14501 289.0
[M+Na-2H]- 822.10583 306.8
[M]+ 801.13061 327.1
[M]- 801.13171 327.1
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.