CID 9972913

Syzygiol

Structural Information

Molecular Formula
C18H18O5
SMILES
CC1(C(=CC(=C(C1=O)C(=O)/C=C(/C2=CC=CC=C2)\O)O)OC)C
InChI
InChI=1S/C18H18O5/c1-18(2)15(23-3)10-14(21)16(17(18)22)13(20)9-12(19)11-7-5-4-6-8-11/h4-10,19,21H,1-3H3/b12-9-
InChIKey
GVAQGCYXZYJWML-XFXZXTDPSA-N
Compound name
3-hydroxy-2-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]-5-methoxy-6,6-dimethylcyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

314.11542 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.12270 170.0
[M+Na]+ 337.10464 177.5
[M-H]- 313.10814 174.5
[M+NH4]+ 332.14924 185.2
[M+K]+ 353.07858 174.2
[M+H-H2O]+ 297.11268 163.8
[M+HCOO]- 359.11362 188.1
[M+CH3COO]- 373.12927 203.0
[M+Na-2H]- 335.09009 170.5
[M]+ 314.11487 171.2
[M]- 314.11597 171.2
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