CID 3008194
Exophillate
Structural Information
- Molecular Formula
- C38H56O12
- SMILES
- CCCCCCCCCC1=C(C(=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC3=CC(=C(C(=C3)O)C(=O)O)CCCCCCCCC
- InChI
- InChI=1S/C38H56O12/c1-3-5-7-9-11-13-15-17-24-19-26(40)21-29(49-38-35(44)34(43)33(42)30(23-39)50-38)32(24)37(47)48-27-20-25(31(36(45)46)28(41)22-27)18-16-14-12-10-8-6-4-2/h19-22,30,33-35,38-44H,3-18,23H2,1-2H3,(H,45,46)/t30-,33-,34+,35-,38-/m1/s1
- InChIKey
- GBXMNTLQBMLGFM-IHQQTPIISA-N
- Compound name
- 2-hydroxy-4-[4-hydroxy-2-nonyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-6-nonylbenzoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 705.38448 | 270.9 |
[M+Na]+ | 727.36642 | 267.2 |
[M-H]- | 703.36992 | 269.6 |
[M+NH4]+ | 722.41102 | 262.8 |
[M+K]+ | 743.34036 | 266.3 |
[M+H-H2O]+ | 687.37446 | 259.3 |
[M+HCOO]- | 749.37540 | 272.2 |
[M+CH3COO]- | 763.39105 | 274.7 |
[M+Na-2H]- | 725.35187 | 257.7 |
[M]+ | 704.37665 | 277.6 |
[M]- | 704.37775 | 277.6 |
Literature stripe
Patent stripe
No patent data available for this compound.