CID 156908043

Gibberellin a77

Structural Information

Molecular Formula
C19H24O6
SMILES
C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3C[C@@H]([C@](C4)(C(=C)C5)O)O)C(=O)O)OC2=O
InChI
InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)11(20)6-10(17)19-5-3-4-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
InChIKey
BQOOPWCLYXZXSL-OBDJNFEBSA-N
Compound name
(1R,2R,4S,5S,8S,9S,10R,11R)-4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

348.1573 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.16458 176.2
[M+Na]+ 371.14652 179.8
[M+NH4]+ 366.19112 188.0
[M+K]+ 387.12046 175.5
[M-H]- 347.15002 174.9
[M+Na-2H]- 369.13197 175.1
[M]+ 348.15675 176.4
[M]- 348.15785 176.4
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.