CID 156963362

Emycin e

Structural Information

Molecular Formula
C19H18O4
SMILES
CC1CC2=C(C(=O)C1)C(=C(C=C2)O)C3C4=C(CO3)C(=CC=C4)O
InChI
InChI=1S/C19H18O4/c1-10-7-11-5-6-15(21)18(17(11)16(22)8-10)19-12-3-2-4-14(20)13(12)9-23-19/h2-6,10,19-21H,7-9H2,1H3
InChIKey
PSIRSIGHIADHPZ-UHFFFAOYSA-N
Compound name
7-hydroxy-8-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)-3-methyl-3,4-dihydro-2H-naphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

517
References

3
Patents

310.1205 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12778 170.1
[M+Na]+ 333.10972 178.8
[M-H]- 309.11322 177.2
[M+NH4]+ 328.15432 186.5
[M+K]+ 349.08366 174.4
[M+H-H2O]+ 293.11776 163.9
[M+HCOO]- 355.11870 185.6
[M+CH3COO]- 369.13435 181.4
[M+Na-2H]- 331.09517 171.7
[M]+ 310.11995 169.4
[M]- 310.12105 169.4
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