CID 46173299

16alpha, 17-epoxy gibberellin a9

Structural Information

Molecular Formula
C19H24O5
SMILES
C[C@]12CCCC3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)[C@]6(C5)CO6)C(=O)O)OC2=O
InChI
InChI=1S/C19H24O5/c1-16-5-2-6-19(24-15(16)22)11-4-3-10-7-17(11,8-18(10)9-23-18)12(13(16)19)14(20)21/h10-13H,2-9H2,1H3,(H,20,21)/t10-,11-,12-,13-,16+,17-,18+,19?/m1/s1
InChIKey
PXYCXLNQKAEBRB-XAGBHBTISA-N
Compound name
(2R,5R,6R,8R,9S,10R,11S)-11-methyl-16-oxospiro[15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-6,2'-oxirane]-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

332.16238 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.16966 171.1
[M+Na]+ 355.15160 179.8
[M-H]- 331.15510 178.8
[M+NH4]+ 350.19620 192.6
[M+K]+ 371.12554 177.6
[M+H-H2O]+ 315.15964 169.6
[M+HCOO]- 377.16058 176.4
[M+CH3COO]- 391.17623 181.3
[M+Na-2H]- 353.13705 173.2
[M]+ 332.16183 173.5
[M]- 332.16293 173.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.