CID 6478368

Desmosdumotin c

Structural Information

Molecular Formula
C19H20O4
SMILES
CC1=C(C(C(=O)C(=C1O)C(=O)/C=C/C2=CC=CC=C2)(C)C)OC
InChI
InChI=1S/C19H20O4/c1-12-16(21)15(17(22)19(2,3)18(12)23-4)14(20)11-10-13-8-6-5-7-9-13/h5-11,21H,1-4H3/b11-10+
InChIKey
ATPDRDNAXQXSQJ-ZHACJKMWSA-N
Compound name
3-hydroxy-5-methoxy-4,6,6-trimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

2
Patents

312.13617 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.14345 169.7
[M+Na]+ 335.12539 178.7
[M-H]- 311.12889 175.9
[M+NH4]+ 330.16999 186.4
[M+K]+ 351.09933 174.8
[M+H-H2O]+ 295.13343 163.4
[M+HCOO]- 357.13437 190.0
[M+CH3COO]- 371.15002 206.4
[M+Na-2H]- 333.11084 170.7
[M]+ 312.13562 172.7
[M]- 312.13672 172.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.