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 207.5
[M+Na]+ 517.20442 210.7
[M-H]- 493.20792 210.3
[M+NH4]+ 512.24902 223.2
[M+K]+ 533.17836 208.4
[M+H-H2O]+ 477.21246 207.6
[M+HCOO]- 539.21340 204.7
[M+CH3COO]- 553.22905 234.9
[M+Na-2H]- 515.18987 203.6
[M]+ 494.21465 205.4
[M]- 494.21575 205.4
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

No patent data available for this compound.