CID 14035445
Punicacortein a
Structural Information
- Molecular Formula
- C27H22O18
- SMILES
- C1=C(C=C(C(=C1O)O)O)C(=O)OC(CO)C(C2C3C(C4=C(C(=C(C(=C4C(=O)O3)C5=C(C(=C(C=C5C(=O)O2)O)O)O)O)O)O)O)O
- InChI
- InChI=1S/C27H22O18/c28-4-10(43-25(40)5-1-7(29)15(32)8(30)2-5)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(31)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2
- InChIKey
- TXPZOUVETLGUPE-UHFFFAOYSA-N
- Compound name
- [1-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-1,3-dihydroxypropan-2-yl] 3,4,5-trihydroxybenzoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 635.08788 | 248.9 |
[M+Na]+ | 657.06982 | 253.3 |
[M-H]- | 633.07332 | 245.1 |
[M+NH4]+ | 652.11442 | 249.6 |
[M+K]+ | 673.04376 | 240.3 |
[M+H-H2O]+ | 617.07786 | 235.4 |
[M+HCOO]- | 679.07880 | 251.3 |
[M+CH3COO]- | 693.09445 | 254.9 |
[M+Na-2H]- | 655.05527 | 263.7 |
[M]+ | 634.08005 | 260.4 |
[M]- | 634.08115 | 260.4 |