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 212.5
[M+Na]+ 531.22005 214.6
[M-H]- 507.22355 214.3
[M+NH4]+ 526.26465 225.7
[M+K]+ 547.19399 212.9
[M+H-H2O]+ 491.22809 209.8
[M+HCOO]- 553.22903 207.0
[M+CH3COO]- 567.24468 238.6
[M+Na-2H]- 529.20550 209.2
[M]+ 508.23028 208.4
[M]- 508.23138 208.4
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