CID 13002975
Antibiotic c 15003pnd-2
Structural Information
- Molecular Formula
- C30H39ClN2O9
- SMILES
- CCC(=O)O[C@H]1CC(=O)NC2=C(C(=CC(=C2)C/C(=C/C=C/[C@H]([C@]3(C[C@@H]([C@H]([C@H]4[C@]1(O4)C)C)OC(=O)N3)O)OC)/C)OC)Cl
- InChI
- InChI=1S/C30H39ClN2O9/c1-7-25(35)41-23-14-24(34)32-19-12-18(13-20(38-5)26(19)31)11-16(2)9-8-10-22(39-6)30(37)15-21(40-28(36)33-30)17(3)27-29(23,4)42-27/h8-10,12-13,17,21-23,27,37H,7,11,14-15H2,1-6H3,(H,32,34)(H,33,36)/b10-8+,16-9+/t17-,21+,22-,23+,27+,29+,30+/m1/s1
- InChIKey
- IZWRFNLCEHGRDX-SLZDMNIRSA-N
- Compound name
- [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] propanoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 607.24172 | 242.2 |
[M+Na]+ | 629.22366 | 249.6 |
[M-H]- | 605.22716 | 240.5 |
[M+NH4]+ | 624.26826 | 239.5 |
[M+K]+ | 645.19760 | 249.3 |
[M+H-H2O]+ | 589.23170 | 241.0 |
[M+HCOO]- | 651.23264 | 235.7 |
[M+CH3COO]- | 665.24829 | 250.5 |
[M+Na-2H]- | 627.20911 | 240.5 |
[M]+ | 606.23389 | 249.1 |
[M]- | 606.23499 | 249.1 |
Literature stripe
No literature data available for this compound.