CID 440915

Gibberellin a44 diacid

Structural Information

Molecular Formula
C20H28O6
SMILES
C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)CO)C(=O)O
InChI
InChI=1S/C20H28O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h12-14,21,26H,1,3-10H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1
InChIKey
AXEUUXHMKSPQAI-YTJHIPEWSA-N
Compound name
(1S,2S,3S,4R,8R,9R,12S)-12-hydroxy-8-(hydroxymethyl)-4-methyl-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

0
Patents

364.1886 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.195876 188.0
[M+Na]+ 387.177818 193.4
[M-H]- 363.181324 186.7
[M+NH4]+ 382.222423 211.8
[M+K]+ 403.151758 187.7
[M+H-H2O]+ 347.185860 186.6
[M+HCOO]- 409.186801 192.3
[M+CH3COO]- 423.202451 208.2
[M+Na-2H]- 385.163266 187.8
[M]+ 364.18805142 183.4
[M]- 364.18914858 183.4
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

No patent data available for this compound.