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 182.0
[M+Na]+ 385.16216 188.4
[M-H]- 361.16566 183.8
[M+NH4]+ 380.20676 206.0
[M+K]+ 401.13610 183.4
[M+H-H2O]+ 345.17020 178.8
[M+HCOO]- 407.17114 185.3
[M+CH3COO]- 421.18679 190.2
[M+Na-2H]- 383.14761 183.4
[M]+ 362.17239 177.8
[M]- 362.17349 177.8
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.