CID 108536
7342-13-4
Structural Information
- Molecular Formula
- C34H30N10O8S2
- SMILES
- COC1=NC(=NC(=N1)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)OC)S(=O)(=O)O)S(=O)(=O)O)NC6=CC=CC=C6
- InChI
- InChI=1S/C34H30N10O8S2/c1-51-33-41-29(35-23-9-5-3-6-10-23)39-31(43-33)37-25-17-15-21(27(19-25)53(45,46)47)13-14-22-16-18-26(20-28(22)54(48,49)50)38-32-40-30(42-34(44-32)52-2)36-24-11-7-4-8-12-24/h3-20H,1-2H3,(H,45,46,47)(H,48,49,50)(H2,35,37,39,41,43)(H2,36,38,40,42,44)
- InChIKey
- ONAMMOQWYFWXJY-UHFFFAOYSA-N
- Compound name
- 5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 771.17623 | 253.3 |
[M+Na]+ | 793.15817 | 265.5 |
[M-H]- | 769.16167 | 247.4 |
[M+NH4]+ | 788.20277 | 256.3 |
[M+K]+ | 809.13211 | 246.8 |
[M+H-H2O]+ | 753.16621 | 233.2 |
[M+HCOO]- | 815.16715 | 257.5 |
[M+CH3COO]- | 829.18280 | 260.6 |
[M+Na-2H]- | 791.14362 | 262.5 |
[M]+ | 770.16840 | 288.0 |
[M]- | 770.16950 | 288.0 |