CID 101603120

Gibberellin a52

Structural Information

Molecular Formula
C20H26O7
SMILES
C[C@]12[C@H]3[C@@H]([C@@]45C[C@@H](C[C@H]([C@H]4[C@@]3(C[C@@H]([C@@H]1O)O)COC2=O)O)C(=C)C5)C(=O)O
InChI
InChI=1S/C20H26O7/c1-8-4-19-5-9(8)3-10(21)13(19)20-6-11(22)15(23)18(2,17(26)27-7-20)14(20)12(19)16(24)25/h9-15,21-23H,1,3-7H2,2H3,(H,24,25)/t9-,10-,11+,12-,13-,14-,15+,18+,19-,20-/m1/s1
InChIKey
RERZXVXKJOZXIL-JRXDUJOISA-N
Compound name
(1S,2R,3R,5S,8R,9S,10S,11S,16S,17R)-3,16,17-trihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

378.16785 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.17513 183.2
[M+Na]+ 401.15707 187.4
[M+NH4]+ 396.20167 193.0
[M+K]+ 417.13101 183.5
[M-H]- 377.16057 181.8
[M+Na-2H]- 399.14252 179.9
[M]+ 378.16730 183.2
[M]- 378.16840 183.2
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

No patent data available for this compound.