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
2
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]+ 311.12778 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

No patent data available for this compound.