CID 496900
Nsc704528
Structural Information
- Molecular Formula
- C97H128B4Cl2O14
- SMILES
- B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)COC3=C(C=C(C=C3Cl)C(=CCCC4CCC5(C(C4)CCC6C5CCC7(C6CCC7C(C)CCCC(C)C)C)C)C8=CC(=C(C(=C8)Cl)OCC9=CC=CC(=C9)B1OC(C(O1)(C)C)(C)C)C(=O)OCC1=CC=CC(=C1)B1OC(C(O1)(C)C)(C)C)C(=O)OCC1=CC=CC(=C1)B1OC(C(O1)(C)C)(C)C
- InChI
- InChI=1S/C97H128B4Cl2O14/c1-61(2)28-22-29-62(3)79-42-43-80-76-41-40-70-48-63(44-46-96(70,20)81(76)45-47-97(79,80)21)30-27-39-75(68-53-77(86(104)108-59-66-33-25-37-73(51-66)100-114-92(12,13)93(14,15)115-100)84(82(102)55-68)106-57-64-31-23-35-71(49-64)98-110-88(4,5)89(6,7)111-98)69-54-78(87(105)109-60-67-34-26-38-74(52-67)101-116-94(16,17)95(18,19)117-101)85(83(103)56-69)107-58-65-32-24-36-72(50-65)99-112-90(8,9)91(10,11)113-99/h23-26,31-39,49-56,61-63,70,76,79-81H,22,27-30,40-48,57-60H2,1-21H3
- InChIKey
- FMMBZVWJCKEDNF-UHFFFAOYSA-N
- Compound name
- [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 3-chloro-5-[1-[3-chloro-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-5-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonyl]phenyl]-4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
| Adduct | m/z | Predicted CCS (Ų) |
|---|---|---|
| [M+H]+ | 1631.9127 | 306.5 |
| [M+Na]+ | 1653.8946 | 314.5 |
| [M-H]- | 1629.8981 | 319.9 |
| [M+NH4]+ | 1648.9392 | 314.0 |
| [M+K]+ | 1669.8686 | 308.3 |
| [M+H-H2O]+ | 1613.9027 | 303.7 |
| [M+HCOO]- | 1675.9036 | 313.9 |
| [M+CH3COO]- | 1689.9193 | 315.2 |
| [M+Na-2H]- | 1651.8801 | 332.4 |
| [M]+ | 1630.9049 | 338.6 |
| [M]- | 1630.9059 | 338.6 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.