CID 101038809

Emycin e

Structural Information

Molecular Formula
C19H18O4
SMILES
C[C@H]1CC2=C(C(=O)C1)C(=C(C=C2)O)[C@H]3C4=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/t10-,19+/m0/s1
InChIKey
PSIRSIGHIADHPZ-APBUJDDRSA-N
Compound name
(3S)-7-hydroxy-8-[(1R)-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

0
Patents

310.1205 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.127776 170.1
[M+Na]+ 333.109718 178.8
[M-H]- 309.113224 177.2
[M+NH4]+ 328.154323 186.5
[M+K]+ 349.083658 174.4
[M+H-H2O]+ 293.117760 163.9
[M+HCOO]- 355.118701 185.6
[M+CH3COO]- 369.134351 181.4
[M+Na-2H]- 331.095166 171.7
[M]+ 310.11995142 169.4
[M]- 310.12104858 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

No patent data available for this compound.