CID 14605557

Gibberellin a68

Structural Information

Molecular Formula
C19H22O6
SMILES
C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5O)C(=O)O)OC2=O)O
InChI
InChI=1S/C19H22O6/c1-8-9-3-4-10-18(7-9,14(8)21)12(15(22)23)13-17(2)11(20)5-6-19(10,13)25-16(17)24/h5-6,9-14,20-21H,1,3-4,7H2,2H3,(H,22,23)/t9-,10-,11+,12-,13-,14-,17-,18-,19-/m1/s1
InChIKey
ZKSDYVWXHSIQFM-ZUJRJSPDSA-N
Compound name
(1R,2R,5R,7R,8R,9S,10R,11S,12S)-7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

346.14163 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.148906 176.9
[M+Na]+ 369.130848 184.9
[M-H]- 345.134354 180.2
[M+NH4]+ 364.175453 201.8
[M+K]+ 385.104788 179.8
[M+H-H2O]+ 329.138890 175.9
[M+HCOO]- 391.139831 184.5
[M+CH3COO]- 405.155481 186.7
[M+Na-2H]- 367.116296 176.7
[M]+ 346.14108142 175.9
[M]- 346.14217858 175.9
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.