CID 3009238

Schembl4212880

Structural Information

Molecular Formula
C21H24O7
SMILES
CCCCCC(=O)O[C@H]1CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O
InChI
InChI=1S/C21H24O7/c1-2-3-4-5-20(26)27-19-11-14-16(24)9-13(22)10-18(14)28-21(19)12-6-7-15(23)17(25)8-12/h6-10,19,21-25H,2-5,11H2,1H3/t19-,21+/m0/s1
InChIKey
BUJKDCHBKBKPGU-PZJWPPBQSA-N
Compound name
[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

388.1522 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.15948 190.9
[M+Na]+ 411.14142 196.5
[M-H]- 387.14492 193.8
[M+NH4]+ 406.18602 199.5
[M+K]+ 427.11536 193.7
[M+H-H2O]+ 371.14946 182.9
[M+HCOO]- 433.15040 203.0
[M+CH3COO]- 447.16605 214.7
[M+Na-2H]- 409.12687 190.6
[M]+ 388.15165 192.8
[M]- 388.15275 192.8
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