CID 85370845

Gibberellin a90

Structural Information

Molecular Formula
C19H24O6
SMILES
CC12CC(C(C3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)OC2=O)O)O
InChI
InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-13(12(18)15(22)23)17(2,16(24)25-19)7-10(20)14(19)21/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)
InChIKey
ZRNQDBNUGCCKBO-UHFFFAOYSA-N
Compound name
13,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

100
Patents

348.1573 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.16458 178.3
[M+Na]+ 371.14652 185.3
[M-H]- 347.15002 181.0
[M+NH4]+ 366.19112 203.0
[M+K]+ 387.12046 180.2
[M+H-H2O]+ 331.15456 177.5
[M+HCOO]- 393.15550 184.3
[M+CH3COO]- 407.17115 187.5
[M+Na-2H]- 369.13197 177.2
[M]+ 348.15675 175.8
[M]- 348.15785 175.8
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

patents stripe