CID 16130904
Cl387626
Structural Information
- Molecular Formula
- C58H62N24O22S6
- SMILES
- C1=CC(=CC(=C1)S(=O)(=O)N(CC(=O)N)CC(=O)N)NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)N(CC(=O)N)CC(=O)N)NC7=CC(=CC=C7)S(=O)(=O)N(CC(=O)N)CC(=O)N)S(=O)(=O)O)S(=O)(=O)O)NC8=CC(=CC=C8)S(=O)(=O)N(CC(=O)N)CC(=O)N
- InChI
- InChI=1S/C58H62N24O22S6/c59-45(83)23-79(24-46(60)84)105(91,92)37-9-1-5-31(17-37)67-53-73-54(68-32-6-2-10-38(18-32)106(93,94)80(25-47(61)85)26-48(62)86)76-57(75-53)71-35-13-15-41(43(21-35)109(99,100)101)42-16-14-36(22-44(42)110(102,103)104)72-58-77-55(69-33-7-3-11-39(19-33)107(95,96)81(27-49(63)87)28-50(64)88)74-56(78-58)70-34-8-4-12-40(20-34)108(97,98)82(29-51(65)89)30-52(66)90/h1-22H,23-30H2,(H2,59,83)(H2,60,84)(H2,61,85)(H2,62,86)(H2,63,87)(H2,64,88)(H2,65,89)(H2,66,90)(H,99,100,101)(H,102,103,104)(H3,67,68,71,73,75,76)(H3,69,70,72,74,77,78)
- InChIKey
- ZETYKEPFFRMVBX-UHFFFAOYSA-N
- Compound name
- 5-[[4,6-bis[3-[bis(2-amino-2-oxoethyl)sulfamoyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[4-[[4,6-bis[3-[bis(2-amino-2-oxoethyl)sulfamoyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]benzenesulfonic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
| Adduct | m/z | Predicted CCS (Ų) |
|---|---|---|
| [M+H]+ | 1639.2867 | 331.0 |
| [M+Na]+ | 1661.2686 | 336.0 |
| [M-H]- | 1637.2721 | 337.3 |
| [M+NH4]+ | 1656.3132 | 334.1 |
| [M+K]+ | 1677.2426 | 327.6 |
| [M+H-H2O]+ | 1621.2767 | 314.8 |
| [M+HCOO]- | 1683.2776 | 332.4 |
| [M+CH3COO]- | 1697.2933 | 332.2 |
| [M+Na-2H]- | 1659.2541 | 362.3 |
| [M]+ | 1638.2789 | 356.5 |
| [M]- | 1638.2799 | 356.5 |
Literature stripe
Patent stripe
