CID 101428100
5-[[(2r,3s,4s,5r,6s)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
Structural Information
- Molecular Formula
- C27H28O15
- SMILES
- CC(CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O)O)O
- InChI
- InChI=1S/C27H28O15/c1-27(38,8-18(30)31)9-19(32)39-10-17-22(34)24(36)25(37)26(42-17)41-16-7-15-20(23(35)21(16)33)13(29)6-14(40-15)11-2-4-12(28)5-3-11/h2-7,17,22,24-26,28,33-38H,8-10H2,1H3,(H,30,31)/t17-,22-,24+,25-,26-,27?/m1/s1
- InChIKey
- UVSMDMAXSKHOQT-YSZVFLQTSA-N
- Compound name
- 5-[[(2R,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 593.15008 | 229.7 |
[M+Na]+ | 615.13202 | 233.7 |
[M-H]- | 591.13552 | 227.6 |
[M+NH4]+ | 610.17662 | 231.4 |
[M+K]+ | 631.10596 | 226.9 |
[M+H-H2O]+ | 575.14006 | 218.4 |
[M+HCOO]- | 637.14100 | 233.5 |
[M+CH3COO]- | 651.15665 | 251.6 |
[M+Na-2H]- | 613.11747 | 251.3 |
[M]+ | 592.14225 | 241.5 |
[M]- | 592.14335 | 241.5 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.