CID 14605556

Giberellin a68

Structural Information

Molecular Formula
C19H22O6
SMILES
CC12C(C=CC3(C1C(C45C3CCC(C4)C(=C)C5O)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)
InChIKey
ZKSDYVWXHSIQFM-UHFFFAOYSA-N
Compound name
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]+ 347.14891 176.9
[M+Na]+ 369.13085 184.9
[M-H]- 345.13435 180.2
[M+NH4]+ 364.17545 201.8
[M+K]+ 385.10479 179.8
[M+H-H2O]+ 329.13889 175.9
[M+HCOO]- 391.13983 184.5
[M+CH3COO]- 405.15548 186.7
[M+Na-2H]- 367.11630 176.7
[M]+ 346.14108 175.9
[M]- 346.14218 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

literature stripe

Patent stripe

No patent data available for this compound.