CID 415009

7354-85-0

Structural Information

Molecular Formula
C39H27N5O12S4
SMILES
C1=CC=C2C(=C1)C(=CC(=C2O)N=NC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)SC5=CC=C(C=C5)N=NC6=C7C=CC(=CC7=CC(=C6O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C39H27N5O12S4/c45-37-32-4-2-1-3-31(32)34(59(51,52)53)21-33(37)43-41-25-7-5-22(6-8-25)39(47)40-24-9-13-27(14-10-24)57-28-15-11-26(12-16-28)42-44-36-30-18-17-29(58(48,49)50)19-23(30)20-35(38(36)46)60(54,55)56/h1-21,45-46H,(H,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
RXJXYDYQOHZFJG-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]benzoyl]amino]phenyl]sulfanylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

885.0539 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 886.06118 282.7
[M+Na]+ 908.04312 298.6
[M-H]- 884.04662 288.9
[M+NH4]+ 903.08772 291.0
[M+K]+ 924.01706 284.4
[M+H-H2O]+ 868.05116 268.7
[M+HCOO]- 930.05210 291.5
[M+CH3COO]- 944.06775 293.7
[M+Na-2H]- 906.02857 306.0
[M]+ 885.05335 331.2
[M]- 885.05445 331.2
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.