CID 11587958

Gibberellin a4&a7

Structural Information

Molecular Formula
C19H22O5
SMILES
C[C@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O
InChI
InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17+,18+,19-/m1/s1
InChIKey
SEEGHKWOBVVBTQ-UKJRIFTCSA-N
Compound name
(1R,2R,5R,8R,9S,10R,11R,12S)-12-hydroxy-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
4
Annotation Hits

4
References

1737
Patents

330.14673 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15401 173.7
[M+Na]+ 353.13595 179.4
[M+NH4]+ 348.18055 185.4
[M+K]+ 369.10989 175.7
[M-H]- 329.13945 173.8
[M+Na-2H]- 351.12140 172.8
[M]+ 330.14618 174.6
[M]- 330.14728 174.6
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