CID 139588107
(3s,2's)-4-ketomyxol 2'-fucoside
Structural Information
- Molecular Formula
- C46H66O8
- SMILES
- C[C@H]1[C@H]([C@H]([C@@H](C(O1)O[C@@H](CC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)/C)/C)/C)C(C)(C)O)O)O)O
- InChI
- InChI=1S/C46H66O8/c1-30(17-12-13-18-31(2)20-15-23-33(4)25-27-37-35(6)40(48)38(47)29-45(37,8)9)19-14-21-32(3)22-16-24-34(5)26-28-39(46(10,11)52)54-44-43(51)42(50)41(49)36(7)53-44/h12-25,27,36,38-39,41-44,47,49-52H,26,28-29H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,30-17+,31-18+,32-21+,33-23+,34-24+/t36-,38-,39-,41+,42+,43-,44?/m0/s1
- InChIKey
- FYKICBMSBYHBDI-CZUCUDRGSA-N
- Compound name
- (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,23S)-24-hydroxy-3,7,12,16,20,24-hexamethyl-23-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 747.48305 | 252.2 |
[M+Na]+ | 769.46499 | 260.2 |
[M-H]- | 745.46849 | 257.1 |
[M+NH4]+ | 764.50959 | 259.8 |
[M+K]+ | 785.43893 | 262.5 |
[M+H-H2O]+ | 729.47303 | 251.6 |
[M+HCOO]- | 791.47397 | 261.3 |
[M+CH3COO]- | 805.48962 | 286.1 |
[M+Na-2H]- | 767.45044 | 238.7 |
[M]+ | 746.47522 | 248.9 |
[M]- | 746.47632 | 248.9 |
Literature stripe
Patent stripe
No patent data available for this compound.