CID 475302
Kelletinin a
Structural Information
- Molecular Formula
- C40H32O15
- SMILES
- C1=CC(=CC=C1C(=O)OCC(C(C(COC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC=C(C=C3)O)OC(=O)C4=CC=C(C=C4)O)OC(=O)C5=CC=C(C=C5)O)O
- InChI
- InChI=1S/C40H32O15/c41-28-11-1-23(2-12-28)36(46)51-21-33(53-38(48)25-5-15-30(43)16-6-25)35(55-40(50)27-9-19-32(45)20-10-27)34(54-39(49)26-7-17-31(44)18-8-26)22-52-37(47)24-3-13-29(42)14-4-24/h1-20,33-35,41-45H,21-22H2
- InChIKey
- VWTLXEPPPUFDHF-UHFFFAOYSA-N
- Compound name
- 2,3,4,5-tetrakis[(4-hydroxybenzoyl)oxy]pentyl 4-hydroxybenzoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 753.18141 | 252.6 |
[M+Na]+ | 775.16335 | 259.3 |
[M-H]- | 751.16685 | 258.3 |
[M+NH4]+ | 770.20795 | 257.0 |
[M+K]+ | 791.13729 | 245.4 |
[M+H-H2O]+ | 735.17139 | 231.1 |
[M+HCOO]- | 797.17233 | 258.4 |
[M+CH3COO]- | 811.18798 | 275.9 |
[M+Na-2H]- | 773.14880 | 275.6 |
[M]+ | 752.17358 | 285.1 |
[M]- | 752.17468 | 285.1 |
Literature stripe
Patent stripe
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