CID 440914

Gibberellin a53

Structural Information

Molecular Formula
C20H28O5
SMILES
C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)(C)C(=O)O
InChI
InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1
InChIKey
CZEMYYICWZPENF-VOLTXKGXSA-N
Compound name
(1S,2S,3S,4R,8S,9S,12S)-12-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

15
Patents

348.19366 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.20094 180.9
[M+Na]+ 371.18288 184.5
[M+NH4]+ 366.22748 192.5
[M+K]+ 387.15682 177.7
[M-H]- 347.18638 178.3
[M+Na-2H]- 369.16833 181.2
[M]+ 348.19311 180.7
[M]- 348.19421 180.7
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