CID 101997919

Gibberellin a98

Structural Information

Molecular Formula
C20H26O6
SMILES
C[C@@]12C[C@H](C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)COC2=O)O
InChI
InChI=1S/C20H26O6/c1-10-5-18-8-20(10,25)4-3-12(18)19-7-11(21)6-17(2,16(24)26-9-19)14(19)13(18)15(22)23/h11-14,21,25H,1,3-9H2,2H3,(H,22,23)/t11-,12-,13-,14-,17-,18+,19-,20+/m1/s1
InChIKey
MEKWLWHELUEYHS-VGGMDSHUSA-N
Compound name
(1R,2R,5S,8S,9S,10S,11R,16S)-5,16-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

362.17294 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.18022 181.5
[M+Na]+ 385.16216 185.9
[M+NH4]+ 380.20676 193.5
[M+K]+ 401.13610 179.2
[M-H]- 361.16566 180.9
[M+Na-2H]- 383.14761 180.8
[M]+ 362.17239 182.0
[M]- 362.17349 182.0
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.