CID 166233
Einecs 276-403-2
Structural Information
- Molecular Formula
- C27H17ClF2N6O11S3
- SMILES
- C1=CC=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC=C(C=C4)NC5=C(C(=NC(=N5)F)F)Cl)O)S(=O)(=O)O
- InChI
- InChI=1S/C27H17ClF2N6O11S3/c28-21-24(29)33-27(30)34-25(21)31-14-7-5-12(6-8-14)26(38)32-17-11-15(48(39,40)41)9-13-10-19(50(45,46)47)22(23(37)20(13)17)36-35-16-3-1-2-4-18(16)49(42,43)44/h1-11,37H,(H,32,38)(H,31,33,34)(H,39,40,41)(H,42,43,44)(H,45,46,47)
- InChIKey
- KYMSAAWTGKYTAP-UHFFFAOYSA-N
- Compound name
- 5-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 770.98468 | 240.8 |
[M+Na]+ | 792.96662 | 254.2 |
[M-H]- | 768.97012 | 242.0 |
[M+NH4]+ | 788.01122 | 246.6 |
[M+K]+ | 808.94056 | 238.5 |
[M+H-H2O]+ | 752.97466 | 226.3 |
[M+HCOO]- | 814.97560 | 248.1 |
[M+CH3COO]- | 828.99125 | 251.6 |
[M+Na-2H]- | 790.95207 | 261.2 |
[M]+ | 769.97685 | 278.0 |
[M]- | 769.97795 | 278.0 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.