CID 13071687

Gibberellin a92

Structural Information

Molecular Formula
C19H22O6
SMILES
CC12C=CC(C3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O
InChI
InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)6-3-10(17)19-11(20)4-5-16(2,15(23)25-19)13(19)12(17)14(21)22/h4-5,10-13,20,24H,1,3,6-8H2,2H3,(H,21,22)
InChIKey
NYKKBHKMCOFCSE-UHFFFAOYSA-N
Compound name
5,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

346.14163 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.14891 176.8
[M+Na]+ 369.13085 185.3
[M-H]- 345.13435 180.0
[M+NH4]+ 364.17545 203.3
[M+K]+ 385.10479 180.0
[M+H-H2O]+ 329.13889 175.6
[M+HCOO]- 391.13983 184.4
[M+CH3COO]- 405.15548 186.7
[M+Na-2H]- 367.11630 178.4
[M]+ 346.14108 176.1
[M]- 346.14218 176.1
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.