CID 3017853

Dtxsid50887363

Structural Information

Molecular Formula
C38H28N8O12S2
SMILES
CC1=NN(C(=O)C1N=NC2=CC=CC=C2)C3=CC4=C(C(=C(C=C4C=C3)O)N=NC5=C(C=C(C6=C5C=CC(=C6)S(=O)(=O)O)N=NC7=CC(=C(C=C7)O)C(=O)O)OC)S(=O)(=O)O
InChI
InChI=1S/C38H28N8O12S2/c1-19-33(42-39-21-6-4-3-5-7-21)37(49)46(45-19)23-10-8-20-14-31(48)35(36(26(20)16-23)60(55,56)57)44-43-34-25-12-11-24(59(52,53)54)17-27(25)29(18-32(34)58-2)41-40-22-9-13-30(47)28(15-22)38(50)51/h3-18,33,47-48H,1-2H3,(H,50,51)(H,52,53,54)(H,55,56,57)
InChIKey
QOUZHYIOPHRTJE-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[[4-[[3-hydroxy-7-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)-1-sulfonaphthalen-2-yl]diazenyl]-3-methoxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

852.12683 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.13411 279.0
[M+Na]+ 875.11605 291.6
[M-H]- 851.11955 281.6
[M+NH4]+ 870.16065 285.1
[M+K]+ 891.08999 280.1
[M+H-H2O]+ 835.12409 262.3
[M+HCOO]- 897.12503 285.6
[M+CH3COO]- 911.14068 288.1
[M+Na-2H]- 873.10150 298.9
[M]+ 852.12628 320.2
[M]- 852.12738 320.2
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.