CID 25203636

3,13-dihydroxygibberellin a15

Structural Information

Molecular Formula
C20H26O6
SMILES
C[C@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)COC2=O)O
InChI
InChI=1S/C20H26O6/c1-10-7-19-8-20(10,25)6-3-11(19)18-5-4-12(21)17(2,16(24)26-9-18)14(18)13(19)15(22)23/h11-14,21,25H,1,3-9H2,2H3,(H,22,23)/t11-,12-,13+,14+,17-,18+,19-,20-/m0/s1
InChIKey
GAQSCLQIDHHPEE-BGACTFDASA-N
Compound name
(1R,2R,5S,8S,9S,10S,11R,17S)-5,17-dihydroxy-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
3
Annotation Hits

0
References

51
Patents

362.17294 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.180216 182.0
[M+Na]+ 385.162158 188.4
[M-H]- 361.165664 183.8
[M+NH4]+ 380.206763 206.0
[M+K]+ 401.136098 183.4
[M+H-H2O]+ 345.170200 178.8
[M+HCOO]- 407.171141 185.3
[M+CH3COO]- 421.186791 190.2
[M+Na-2H]- 383.147606 183.4
[M]+ 362.17239142 177.8
[M]- 362.17348858 177.8
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

No patent data available for this compound.