CID 145720603
Bartoloside b
Structural Information
- Molecular Formula
- C44H76Cl2O10
- SMILES
- CCCCCCCCCC(CCCCCC1=CC(=C(C(=C1[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)CCCCCC(CCCCCC)Cl)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)Cl
- InChI
- InChI=1S/C44H76Cl2O10/c1-4-6-8-10-11-12-17-23-32(46)24-18-13-15-21-30-27-35(56-44-42(53)40(51)37(48)29(3)55-44)33(26-20-14-19-25-31(45)22-16-9-7-5-2)38(49)36(30)43-41(52)39(50)34(47)28-54-43/h27,29,31-32,34,37,39-44,47-53H,4-26,28H2,1-3H3/t29-,31?,32?,34+,37-,39-,40+,41+,42+,43-,44-/m0/s1
- InChIKey
- RVFXECPBKXNNPT-OAOLDTQYSA-N
- Compound name
- (2S,3R,4R,5R,6S)-2-[2-(6-chlorododecyl)-5-(6-chloropentadecyl)-3-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenoxy]-6-methyloxane-3,4,5-triol
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 835.48885 | 301.0 |
[M+Na]+ | 857.47079 | 295.1 |
[M-H]- | 833.47429 | 298.7 |
[M+NH4]+ | 852.51539 | 273.7 |
[M+K]+ | 873.44473 | 291.6 |
[M+H-H2O]+ | 817.47883 | 292.9 |
[M+HCOO]- | 879.47977 | 293.5 |
[M+CH3COO]- | 893.49542 | 295.8 |
[M+Na-2H]- | 855.45624 | 282.6 |
[M]+ | 834.48102 | 310.0 |
[M]- | 834.48212 | 310.0 |
Literature stripe
Patent stripe
No patent data available for this compound.