CID 14890508
[gallocatechin-(4alpha->8)]2-catechin
Structural Information
- Molecular Formula
- C45H38O20
- SMILES
- C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C(=C7)O)O)O)O)C8=CC(=C(C(=C8)O)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O
- InChI
- InChI=1S/C45H38O20/c46-16-8-21(50)31-30(9-16)63-42(14-4-25(54)37(59)26(55)5-14)39(61)35(31)33-23(52)12-24(53)34-36(40(62)43(65-45(33)34)15-6-27(56)38(60)28(57)7-15)32-22(51)11-19(48)17-10-29(58)41(64-44(17)32)13-1-2-18(47)20(49)3-13/h1-9,11-12,29,35-36,39-43,46-62H,10H2
- InChIKey
- RJFFPCHJOFXZQD-UHFFFAOYSA-N
- Compound name
- 4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-2-(3,4,5-trihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 899.20288 | 274.5 |
[M+Na]+ | 921.18482 | 284.9 |
[M-H]- | 897.18832 | 275.7 |
[M+NH4]+ | 916.22942 | 279.8 |
[M+K]+ | 937.15876 | 278.4 |
[M+H-H2O]+ | 881.19286 | 270.3 |
[M+HCOO]- | 943.19380 | 280.7 |
[M+CH3COO]- | 957.20945 | 283.5 |
[M+Na-2H]- | 919.17027 | 301.4 |
[M]+ | 898.19505 | 299.2 |
[M]- | 898.19615 | 299.2 |
Literature stripe
No literature data available for this compound.