CID 101717692

Gibberellin a123

Structural Information

Molecular Formula
C20H28O6
SMILES
C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2C[C@@H]([C@](C3)(C(=C)C4)O)O)C(=O)O)(C)C(=O)O
InChI
InChI=1S/C20H28O6/c1-10-8-19-9-20(10,26)12(21)7-11(19)17(2)5-4-6-18(3,16(24)25)14(17)13(19)15(22)23/h11-14,21,26H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12-,13+,14-,17-,18+,19-,20-/m0/s1
InChIKey
PIKIDCPJSQIMHW-JOJUGDBLSA-N
Compound name
(1S,2S,3S,4R,8S,9S,11S,12S)-11,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

364.1886 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.19588 181.8
[M+Na]+ 387.17782 184.7
[M+NH4]+ 382.22242 192.4
[M+K]+ 403.15176 179.0
[M-H]- 363.18132 178.3
[M+Na-2H]- 385.16327 181.2
[M]+ 364.18805 181.1
[M]- 364.18915 181.1
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.