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

182
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

patents stripe