CID 101288418

Gibberellin a38 glucosyl ester

Structural Information

Molecular Formula
C26H36O11
SMILES
C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)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/C26H36O11/c1-11-7-25-9-26(11,34)6-3-13(25)24-5-4-14(28)23(2,22(33)35-10-24)19(24)15(25)20(32)37-21-18(31)17(30)16(29)12(8-27)36-21/h12-19,21,27-31,34H,1,3-10H2,2H3/t12-,13+,14+,15-,16-,17+,18-,19-,21+,23-,24-,25+,26+/m1/s1
InChIKey
DDEBJBVQDFATPL-MRSAJBKRSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,5S,8S,9S,10S,11S,17S)-5,17-dihydroxy-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

524.22577 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.23305 214.5
[M+Na]+ 547.21499 217.3
[M-H]- 523.21849 215.1
[M+NH4]+ 542.25959 228.2
[M+K]+ 563.18893 216.0
[M+H-H2O]+ 507.22303 212.6
[M+HCOO]- 569.22397 207.5
[M+CH3COO]- 583.23962 239.4
[M+Na-2H]- 545.20044 237.8
[M]+ 524.22522 211.4
[M]- 524.22632 211.4
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