CID 57139

81851-68-5

Structural Information

Molecular Formula
C19H16O3
SMILES
CC1=CC2=CC=CC=C2C3=C1C4=C(C=C3)[C@@H]([C@H]([C@@H]5[C@H]4O5)O)O
InChI
InChI=1S/C19H16O3/c1-9-8-10-4-2-3-5-11(10)12-6-7-13-15(14(9)12)18-19(22-18)17(21)16(13)20/h2-8,16-21H,1H3/t16-,17+,18-,19+/m0/s1
InChIKey
ZSDQORKDUNMTQA-ZSYWTGECSA-N
Compound name
(3S,5R,6R,7S)-19-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

28
References

0
Patents

292.10995 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.117226 163.0
[M+Na]+ 315.099168 176.0
[M-H]- 291.102674 169.7
[M+NH4]+ 310.143773 176.0
[M+K]+ 331.073108 170.3
[M+H-H2O]+ 275.107210 155.9
[M+HCOO]- 337.108151 177.9
[M+CH3COO]- 351.123801 174.7
[M+Na-2H]- 313.084616 171.2
[M]+ 292.10940142 168.3
[M]- 292.11049858 168.3
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.