CID 52921564

Gibberellin a2 o-beta-d-glucoside

Structural Information

Molecular Formula
C25H36O11
SMILES
C[C@]1(C[C@]23C[C@H]1CC[C@H]2[C@]45CC[C@@H]([C@]([C@H]4[C@@H]3C(=O)O)(C(=O)O5)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
InChI
InChI=1S/C25H36O11/c1-22(33)9-24-7-10(22)3-4-12(24)25-6-5-13(23(2,21(32)36-25)18(25)14(24)19(30)31)35-20-17(29)16(28)15(27)11(8-26)34-20/h10-18,20,26-29,33H,3-9H2,1-2H3,(H,30,31)/t10-,11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23-,24-,25-/m1/s1
InChIKey
WTKQZMGIUAMURO-VKFLIQGRSA-N
Compound name
(1R,2R,5R,6R,8R,9S,10R,11S,12S)-6-hydroxy-6,11-dimethyl-16-oxo-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.22577 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.23305 209.5
[M+Na]+ 535.21499 212.9
[M-H]- 511.21849 211.0
[M+NH4]+ 530.25959 225.6
[M+K]+ 551.18893 211.6
[M+H-H2O]+ 495.22303 210.4
[M+HCOO]- 557.22397 205.1
[M+CH3COO]- 571.23962 236.6
[M+Na-2H]- 533.20044 233.3
[M]+ 512.22522 209.0
[M]- 512.22632 209.0
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

No patent data available for this compound.