CID 168265163

[(1s,5r,7s)-5-hydroxy-7-methyl-1-[(1r,2r,3s,4r,5r)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexoxy]-4a,5,6,7a-tetrahydro-1h-cyclopenta[c]pyran-7-yl] (e)-3-phenylprop-2-enoate

Structural Information

Molecular Formula
C25H32O9
SMILES
C[C@@]1(C[C@H](C2C1[C@@H](OC=C2)O[C@@H]3C[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)O)OC(=O)/C=C/C4=CC=CC=C4
InChI
InChI=1S/C25H32O9/c1-25(34-19(28)8-7-14-5-3-2-4-6-14)12-17(27)16-9-10-32-24(20(16)25)33-18-11-15(13-26)21(29)23(31)22(18)30/h2-10,15-18,20-24,26-27,29-31H,11-13H2,1H3/b8-7+/t15-,16?,17-,18-,20?,21-,22+,23+,24+,25+/m1/s1
InChIKey
IIBYNGGMRCVEFZ-VHDGOPBLSA-N
Compound name
[(1S,5R,7S)-5-hydroxy-7-methyl-1-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

476.20462 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.21190 210.5
[M+Na]+ 499.19384 212.5
[M-H]- 475.19734 214.1
[M+NH4]+ 494.23844 217.8
[M+K]+ 515.16778 210.2
[M+H-H2O]+ 459.20188 203.9
[M+HCOO]- 521.20282 216.3
[M+CH3COO]- 535.21847 227.1
[M+Na-2H]- 497.17929 205.8
[M]+ 476.20407 207.8
[M]- 476.20517 207.8
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

No patent data available for this compound.