CID 14283260

(+)-zeylenol

Structural Information

Molecular Formula
C21H20O7
SMILES
C1=CC=C(C=C1)C(=O)OCC2(C(C=CC(C2O)OC(=O)C3=CC=CC=C3)O)O
InChI
InChI=1S/C21H20O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2
InChIKey
AWCUZBLYCWUTRL-UHFFFAOYSA-N
Compound name
(5-benzoyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl)methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

384.1209 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.12818 188.5
[M+Na]+ 407.11012 192.7
[M-H]- 383.11362 193.9
[M+NH4]+ 402.15472 198.9
[M+K]+ 423.08406 190.0
[M+H-H2O]+ 367.11816 179.9
[M+HCOO]- 429.11910 203.9
[M+CH3COO]- 443.13475 209.8
[M+Na-2H]- 405.09557 189.2
[M]+ 384.12035 187.8
[M]- 384.12145 187.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe