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

literature stripe

Patent stripe

patents stripe