CID 6918241
Ono-4007
Structural Information
- Molecular Formula
- C50H79NO12S
- SMILES
- CCCCCCCCCCC[C@@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)OS(=O)(=O)O)OC(=O)CCCCCCCCC2=CC=CC=C2)OC(=O)CCCCCCCCC3=CC=CC=C3
- InChI
- InChI=1S/C50H79NO12S/c1-2-3-4-5-6-7-8-15-26-35-42(60-45(54)36-27-16-11-9-13-20-29-40-31-22-18-23-32-40)38-44(53)51-47-49(48(63-64(57,58)59)43(39-52)61-50(47)56)62-46(55)37-28-17-12-10-14-21-30-41-33-24-19-25-34-41/h18-19,22-25,31-34,42-43,47-50,52,56H,2-17,20-21,26-30,35-39H2,1H3,(H,51,53)(H,57,58,59)/t42-,43+,47+,48+,49+,50?/m0/s1
- InChIKey
- CMFLZLVEEJRCCP-DFNRPQSLSA-N
- Compound name
- [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3S)-3-(9-phenylnonanoyloxy)tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 9-phenylnonanoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 918.53958 | 306.2 |
[M+Na]+ | 940.52152 | 309.4 |
[M+NH4]+ | 935.56612 | 306.5 |
[M+K]+ | 956.49546 | 307.3 |
[M-H]- | 916.52502 | 299.4 |
[M+Na-2H]- | 938.50697 | 304.3 |
[M]+ | 917.53175 | 305.6 |
[M]- | 917.53285 | 305.6 |
Literature stripe
No literature data available for this compound.