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
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 |
Literature stripe
No literature data available for this compound.