CID 442542

Tephrowatsin a

Structural Information

Molecular Formula
C22H26O4
SMILES
CC(=CCC1=C2C(=C(C=C1OC)OC)[C@@H](C[C@H](O2)C3=CC=CC=C3)O)C
InChI
InChI=1S/C22H26O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,13,17-18,23H,11-12H2,1-4H3/t17-,18+/m1/s1
InChIKey
ADIMMCHZVYYGPW-MSOLQXFVSA-N
Compound name
(2S,4R)-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-chromen-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

354.1831 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.19038 186.7
[M+Na]+ 377.17232 193.1
[M-H]- 353.17582 193.3
[M+NH4]+ 372.21692 199.0
[M+K]+ 393.14626 189.9
[M+H-H2O]+ 337.18036 178.3
[M+HCOO]- 399.18130 202.7
[M+CH3COO]- 413.19695 215.7
[M+Na-2H]- 375.15777 187.3
[M]+ 354.18255 189.5
[M]- 354.18365 189.5
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