CID 637885

Tupichinol a

Structural Information

Molecular Formula
C17H18O4
SMILES
CC1=C(C=CC2=C1O[C@@H]([C@@H](C2)O)C3=CC=C(C=C3)O)OC
InChI
InChI=1S/C17H18O4/c1-10-15(20-2)8-5-12-9-14(19)17(21-16(10)12)11-3-6-13(18)7-4-11/h3-8,14,17-19H,9H2,1-2H3/t14-,17-/m1/s1
InChIKey
PSCVPMJLJOIQKC-RHSMWYFYSA-N
Compound name
(2R,3R)-2-(4-hydroxyphenyl)-7-methoxy-8-methyl-3,4-dihydro-2H-chromen-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

286.1205 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.12778 164.8
[M+Na]+ 309.10972 173.0
[M-H]- 285.11322 171.0
[M+NH4]+ 304.15432 179.4
[M+K]+ 325.08366 170.1
[M+H-H2O]+ 269.11776 157.5
[M+HCOO]- 331.11870 181.9
[M+CH3COO]- 345.13435 199.0
[M+Na-2H]- 307.09517 168.9
[M]+ 286.11995 165.6
[M]- 286.12105 165.6
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