CID 443448

Gibberellin a29-catabolite

Structural Information

Molecular Formula
C19H22O6
SMILES
C[C@]1(CC(=O)C=C2[C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)C(=O)O
InChI
InChI=1S/C19H22O6/c1-9-6-18-8-19(9,25)4-3-12(18)11-5-10(20)7-17(2,16(23)24)13(11)14(18)15(21)22/h5,12-14,25H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/t12-,13+,14+,17+,18-,19-/m0/s1
InChIKey
CFYSKMXAQIWPNE-SBECISRQSA-N
Compound name
(1S,2S,3S,4R,9R,12S)-12-hydroxy-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
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 177.8
[M+Na]+ 369.13085 182.5
[M+NH4]+ 364.17545 187.5
[M+K]+ 385.10479 177.9
[M-H]- 345.13435 174.9
[M+Na-2H]- 367.11630 177.0
[M]+ 346.14108 177.4
[M]- 346.14218 177.4
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