CID 12315479

Serpyllin

Structural Information

Molecular Formula
C20H20O8
SMILES
COC1=C(C(=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)OC)OC)OC
InChI
InChI=1S/C20H20O8/c1-23-13-7-6-10(17(25-3)18(13)26-4)14-8-11(21)16-12(22)9-15(24-2)19(27-5)20(16)28-14/h6-9,22H,1-5H3
InChIKey
VVTLTHFYNBAOIW-UHFFFAOYSA-N
Compound name
5-hydroxy-7,8-dimethoxy-2-(2,3,4-trimethoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

48
Patents

388.1158 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.12308 186.6
[M+Na]+ 411.10502 197.6
[M-H]- 387.10852 195.3
[M+NH4]+ 406.14962 197.9
[M+K]+ 427.07896 197.6
[M+H-H2O]+ 371.11306 177.5
[M+HCOO]- 433.11400 207.4
[M+CH3COO]- 447.12965 222.1
[M+Na-2H]- 409.09047 189.8
[M]+ 388.11525 199.2
[M]- 388.11635 199.2
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