CID 13390311

Gibberellin a1 methyl ester

Structural Information

Molecular Formula
C20H26O6
SMILES
C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)OC)OC2=O)O
InChI
InChI=1S/C20H26O6/c1-10-8-18-9-19(10,24)6-4-11(18)20-7-5-12(21)17(2,16(23)26-20)14(20)13(18)15(22)25-3/h11-14,21,24H,1,4-9H2,2-3H3/t11-,12+,13-,14-,17-,18+,19+,20-/m1/s1
InChIKey
OHIXAJDQAXXFTE-QDEMZEMRSA-N
Compound name
methyl (1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

362.17294 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.18022 180.5
[M+Na]+ 385.16216 184.4
[M+NH4]+ 380.20676 192.5
[M+K]+ 401.13610 179.7
[M-H]- 361.16566 179.7
[M+Na-2H]- 383.14761 179.7
[M]+ 362.17239 180.9
[M]- 362.17349 180.9
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

patents stripe