CID 156908047

Gibberellin a4 glucosyl ester

Structural Information

Molecular Formula
C25H34O10
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)OC2=O)O
InChI
InChI=1S/C25H34O10/c1-10-7-24-8-11(10)3-4-13(24)25-6-5-14(27)23(2,22(32)35-25)19(25)15(24)20(31)34-21-18(30)17(29)16(28)12(9-26)33-21/h11-19,21,26-30H,1,3-9H2,2H3/t11-,12-,13-,14+,15-,16-,17+,18-,19-,21+,23-,24+,25-/m1/s1
InChIKey
WAJNZXFSVANOAB-BELPUEJPSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

494.2152 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.22248 205.1
[M+Na]+ 517.20442 206.3
[M+NH4]+ 512.24902 212.6
[M+K]+ 533.17836 206.7
[M-H]- 493.20792 204.6
[M+Na-2H]- 515.18987 199.2
[M]+ 494.21465 204.7
[M]- 494.21575 204.7
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.