CID 171119279
Annosquatin b
Structural Information
- Molecular Formula
- C37H66O9
- SMILES
- CCCCCC(CCCCCCC[C@H]([C@@H]1CC[C@H](O1)[C@H](CC[C@@H]([C@@H]2CC[C@H](O2)[C@@H](CCCCCC3=C[C@@H](OC3=O)C)O)O)O)O)O
- InChI
- InChI=1S/C37H66O9/c1-3-4-9-15-28(38)16-11-6-5-7-12-17-29(39)33-21-23-35(45-33)31(41)19-20-32(42)36-24-22-34(46-36)30(40)18-13-8-10-14-27-25-26(2)44-37(27)43/h25-26,28-36,38-42H,3-24H2,1-2H3/t26-,28?,29+,30+,31-,32-,33-,34-,35-,36-/m0/s1
- InChIKey
- VJSMZPUJLVDXSO-JBUUXRNWSA-N
- Compound name
- (2S)-4-[(6R)-6-[(2S,5S)-5-[(1S,4S)-4-[(2S,5S)-5-[(1R)-1,9-dihydroxytetradecyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]-6-hydroxyhexyl]-2-methyl-2H-furan-5-one
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 655.47798 | 271.3 |
[M+Na]+ | 677.45992 | 262.2 |
[M-H]- | 653.46342 | 272.5 |
[M+NH4]+ | 672.50452 | 268.7 |
[M+K]+ | 693.43386 | 261.9 |
[M+H-H2O]+ | 637.46796 | 266.5 |
[M+HCOO]- | 699.46890 | 270.8 |
[M+CH3COO]- | 713.48455 | 263.1 |
[M+Na-2H]- | 675.44537 | 253.0 |
[M]+ | 654.47015 | 274.3 |
[M]- | 654.47125 | 274.3 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.