CID 156908048

Gibberellin a37 glucosyl ester

Structural Information

Molecular Formula
C26H36O10
SMILES
C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)COC2=O)O
InChI
InChI=1S/C26H36O10/c1-11-7-26-8-12(11)3-4-14(26)25-6-5-15(28)24(2,23(33)34-10-25)20(25)16(26)21(32)36-22-19(31)18(30)17(29)13(9-27)35-22/h12-20,22,27-31H,1,3-10H2,2H3/t12-,13-,14+,15+,16-,17-,18+,19-,20-,22+,24-,25-,26+/m1/s1
InChIKey
BQKJRWQLMRWZET-FMKDHIMUSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,5R,8R,9S,10S,11S,17S)-17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

508.23083 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.23811 210.7
[M+Na]+ 531.22005 212.7
[M+NH4]+ 526.26465 218.2
[M+K]+ 547.19399 210.6
[M-H]- 507.22355 210.8
[M+Na-2H]- 529.20550 205.2
[M]+ 508.23028 210.7
[M]- 508.23138 210.7
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

patents stripe