CID 42607798

Tephrorin a

Structural Information

Molecular Formula
C24H26O7
SMILES
CC(=O)O[C@H]1C([C@H](OC1(C)C)O)C2=C(C=CC3=C2O[C@@H](CC3=O)C4=CC=CC=C4)OC
InChI
InChI=1S/C24H26O7/c1-13(25)29-22-20(23(27)31-24(22,2)3)19-17(28-4)11-10-15-16(26)12-18(30-21(15)19)14-8-6-5-7-9-14/h5-11,18,20,22-23,27H,12H2,1-4H3/t18-,20?,22-,23-/m0/s1
InChIKey
GSLOHPSPTJDYHS-JLWWHIBLSA-N
Compound name
[(3S,5S)-5-hydroxy-4-[(2S)-7-methoxy-4-oxo-2-phenyl-2,3-dihydrochromen-8-yl]-2,2-dimethyloxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.16785 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.17513 199.6
[M+Na]+ 449.15707 206.8
[M-H]- 425.16057 210.6
[M+NH4]+ 444.20167 211.0
[M+K]+ 465.13101 206.3
[M+H-H2O]+ 409.16511 192.3
[M+HCOO]- 471.16605 213.7
[M+CH3COO]- 485.18170 227.2
[M+Na-2H]- 447.14252 198.3
[M]+ 426.16730 204.0
[M]- 426.16840 204.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.