CID 101717694

Gibberellin a125

Structural Information

Molecular Formula
C20H26O7
SMILES
C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2C[C@@H]([C@](C3)(C(=C)C4)O)O)C(=O)O)C=O)C(=O)O
InChI
InChI=1S/C20H26O7/c1-10-7-19-8-20(10,27)12(22)6-11(19)18(9-21)5-3-4-17(2,16(25)26)14(18)13(19)15(23)24/h9,11-14,22,27H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,12-,13+,14+,17+,18+,19-,20-/m0/s1
InChIKey
RYEQDBJAVSWVOI-ARCJWRNYSA-N
Compound name
(1S,2S,3S,4R,8R,9R,11S,12S)-8-formyl-11,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

378.16785 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.17513 183.7
[M+Na]+ 401.15707 186.2
[M+NH4]+ 396.20167 193.5
[M+K]+ 417.13101 180.9
[M-H]- 377.16057 179.4
[M+Na-2H]- 399.14252 182.7
[M]+ 378.16730 182.6
[M]- 378.16840 182.6
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.