CID 136075826
1,7-naphthalenedisulfonic acid, 4-(benzoylamino)-6-((5-(((4-fluoro-6-((2-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)methyl)-1-sulfo-2-naphthalenyl)azo)-5-hydroxy-, sodium salt
Structural Information
- Molecular Formula
- C37H27FN8O14S4
- SMILES
- C1=CC=C(C=C1)C(=O)NC2=C3C(=C(C=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C5=CC=CC(=C5C=C4)CNC6=NC(=NC(=N6)F)NC7=CC=CC=C7S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
- InChI
- InChI=1S/C37H27FN8O14S4/c38-35-42-36(44-37(43-35)41-24-11-4-5-12-28(24)62(52,53)54)39-18-20-9-6-10-22-21(20)13-14-26(33(22)64(58,59)60)45-46-31-29(63(55,56)57)17-23-27(61(49,50)51)16-15-25(30(23)32(31)47)40-34(48)19-7-2-1-3-8-19/h1-17,47H,18H2,(H,40,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H2,39,41,42,43,44)
- InChIKey
- FCAQYDQCZBCPTF-UHFFFAOYSA-N
- Compound name
- 4-benzamido-6-[[5-[[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]methyl]-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 955.05861 | 281.7 |
[M+Na]+ | 977.04055 | 296.5 |
[M-H]- | 953.04405 | 284.2 |
[M+NH4]+ | 972.08515 | 288.2 |
[M+K]+ | 993.01449 | 279.5 |
[M+H-H2O]+ | 937.04859 | 267.0 |
[M+HCOO]- | 999.04953 | 288.7 |
[M+CH3COO]- | 1013.0652 | 290.9 |
[M+Na-2H]- | 975.02600 | 298.7 |
[M]+ | 954.05078 | 325.2 |
[M]- | 954.05188 | 325.2 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.