CID 3014734

Acid red 163

Structural Information

Molecular Formula
C44H36N4O12S3
SMILES
C1CCC(CC1)(C2=CC=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)O)S(=O)(=O)O)C5=CC=C(C=C5)N=NC6=C(C=C7C=CC(=CC7=C6O)OS(=O)(=O)C8=CC=CC=C8)S(=O)(=O)O
InChI
InChI=1S/C44H36N4O12S3/c49-33-19-9-27-23-38(61(52,53)54)40(42(50)36(27)25-33)47-45-31-15-11-29(12-16-31)44(21-5-2-6-22-44)30-13-17-32(18-14-30)46-48-41-39(62(55,56)57)24-28-10-20-34(26-37(28)43(41)51)60-63(58,59)35-7-3-1-4-8-35/h1,3-4,7-20,23-26,49-51H,2,5-6,21-22H2,(H,52,53,54)(H,55,56,57)
InChIKey
ZMACCEZDFDXNEY-UHFFFAOYSA-N
Compound name
3-[[4-[1-[4-[[7-(benzenesulfonyloxy)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]cyclohexyl]phenyl]diazenyl]-4,6-dihydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

183
Patents

908.1492 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.15648 280.8
[M+Na]+ 931.13842 296.4
[M-H]- 907.14192 286.1
[M+NH4]+ 926.18302 288.3
[M+K]+ 947.11236 280.7
[M+H-H2O]+ 891.14646 264.6
[M+HCOO]- 953.14740 289.0
[M+CH3COO]- 967.16305 291.4
[M+Na-2H]- 929.12387 303.7
[M]+ 908.14865 324.1
[M]- 908.14975 324.1
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

patents stripe