CID 14160544

Gibberellin a100

Structural Information

Molecular Formula
C20H28O6
SMILES
C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)[C@H]4O)O)C(=O)O)(C)C(=O)O
InChI
InChI=1S/C20H28O6/c1-10-14(21)20-9-19(10,26)8-5-11(20)17(2)6-4-7-18(3,16(24)25)13(17)12(20)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
GWJAUARFGPKLMT-ZXWVEUHBSA-N
Compound name
(1R,2S,3S,4R,8S,9S,12S,14S)-12,14-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

129
Patents

364.1886 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.195876 186.3
[M+Na]+ 387.177818 192.6
[M-H]- 363.181324 185.4
[M+NH4]+ 382.222423 210.4
[M+K]+ 403.151758 187.0
[M+H-H2O]+ 347.185860 185.5
[M+HCOO]- 409.186801 190.6
[M+CH3COO]- 423.202451 209.6
[M+Na-2H]- 385.163266 185.9
[M]+ 364.18805142 182.2
[M]- 364.18914858 182.2
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.