CID 9926694

(s)-6-(hydroxymethyl)-1,6-dimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione

Structural Information

Molecular Formula
C19H18O4
SMILES
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC[C@]4(C)CO
InChI
InChI=1S/C19H18O4/c1-10-8-23-18-12-5-6-13-11(4-3-7-19(13,2)9-20)15(12)17(22)16(21)14(10)18/h5-6,8,20H,3-4,7,9H2,1-2H3/t19-/m1/s1
InChIKey
XDUXBBDRILEIEZ-LJQANCHMSA-N
Compound name
(6S)-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1632
References

317
Patents

310.1205 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12778 169.5
[M+Na]+ 333.10972 179.9
[M-H]- 309.11322 175.7
[M+NH4]+ 328.15432 189.8
[M+K]+ 349.08366 175.5
[M+H-H2O]+ 293.11776 163.9
[M+HCOO]- 355.11870 184.9
[M+CH3COO]- 369.13435 181.5
[M+Na-2H]- 331.09517 173.4
[M]+ 310.11995 171.4
[M]- 310.12105 171.4
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