CID 100998066
2-[4-[(2s,3r,4s,5r,6r)-6-[[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one
Structural Information
- Molecular Formula
- C33H40O19
- SMILES
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)OC4=CC=C(C=C4)C5=C(C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O)O)C)O)O)O)O
- InChI
- InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)32(48-10)52-30-20(37)11(2)47-31(28(30)45)46-9-17-21(38)24(41)27(44)33(51-17)49-14-5-3-12(4-6-14)29-25(42)22(39)18-15(35)7-13(34)8-16(18)50-29/h3-8,10-11,17,19-21,23-24,26-28,30-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24-,26+,27+,28+,30+,31+,32-,33+/m0/s1
- InChIKey
- NBJVIDFSRVGUSN-RRWMRRBASA-N
- Compound name
- 2-[4-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 741.22368 | 258.6 |
[M+Na]+ | 763.20562 | 261.9 |
[M-H]- | 739.20912 | 254.7 |
[M+NH4]+ | 758.25022 | 260.1 |
[M+K]+ | 779.17956 | 258.8 |
[M+H-H2O]+ | 723.21366 | 255.0 |
[M+HCOO]- | 785.21460 | 261.5 |
[M+CH3COO]- | 799.23025 | 265.0 |
[M+Na-2H]- | 761.19107 | 284.3 |
[M]+ | 740.21585 | 268.2 |
[M]- | 740.21695 | 268.2 |
Literature stripe
Patent stripe
No patent data available for this compound.