CID 5289302
Ns00073456
Structural Information
- Molecular Formula
- C43H44ClN3O13
- SMILES
- CC1([C@H]([C@H]([C@H]([C@@H](O1)O[C@]23C=CC=C2C4=C5[C@H]3OC6=C(C=C(C=C6Cl)[C@H](CC(=O)OC[C@@H](C(=C4)C=C5)OC(=O)C7=C8C(=CC(=C7)OC)OC(=C)C(=O)N8)N)O)O)O)N(C)C)C
- InChI
- InChI=1S/C43H44ClN3O13/c1-19-39(52)46-33-25(15-22(54-6)16-30(33)56-19)40(53)57-31-18-55-32(49)17-28(45)21-13-27(44)36(29(48)14-21)58-38-23-10-9-20(31)12-24(23)26-8-7-11-43(26,38)60-41-35(51)34(50)37(47(4)5)42(2,3)59-41/h7-16,28,31,34-35,37-38,41,48,50-51H,1,17-18,45H2,2-6H3,(H,46,52)/t28-,31-,34-,35+,37-,38+,41-,43+/m0/s1
- InChIKey
- SAWXMTQYIIZWNU-RGEBLUSTSA-N
- Compound name
- [(3R,4R,14R,19S)-19-amino-22-chloro-4-[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy-23-hydroxy-17-oxo-2,16-dioxapentacyclo[18.2.2.19,13.03,10.04,8]pentacosa-1(23),5,7,9,11,13(25),20(24),21-octaen-14-yl] 7-methoxy-2-methylidene-3-oxo-4H-1,4-benzoxazine-5-carboxylate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 846.26358 | 278.1 |
[M+Na]+ | 868.24552 | 286.6 |
[M-H]- | 844.24902 | 276.5 |
[M+NH4]+ | 863.29012 | 280.5 |
[M+K]+ | 884.21946 | 271.7 |
[M+H-H2O]+ | 828.25356 | 265.3 |
[M+HCOO]- | 890.25450 | 281.4 |
[M+CH3COO]- | 904.27015 | 283.7 |
[M+Na-2H]- | 866.23097 | 286.5 |
[M]+ | 845.25575 | 295.6 |
[M]- | 845.25685 | 295.6 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.