CID 443462

Gibberellin a34-catabolite

Structural Information

Molecular Formula
C19H22O6
SMILES
C[C@@]1([C@H]2[C@@H]([C@@]34C[C@@H](CC[C@H]3C2=CC(=O)[C@@H]1O)C(=C)C4)C(=O)O)C(=O)O
InChI
InChI=1S/C19H22O6/c1-8-6-19-7-9(8)3-4-11(19)10-5-12(20)15(21)18(2,17(24)25)13(10)14(19)16(22)23/h5,9,11,13-15,21H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/t9-,11+,13-,14-,15+,18+,19+/m1/s1
InChIKey
ZHUFJGRQVHLFRM-ONBGMUNTSA-N
Compound name
(1R,2S,3S,4S,5R,9R,12R)-5-hydroxy-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

346.14163 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.148906 178.9
[M+Na]+ 369.130848 185.5
[M-H]- 345.134354 179.8
[M+NH4]+ 364.175453 200.8
[M+K]+ 385.104788 180.4
[M+H-H2O]+ 329.138890 177.1
[M+HCOO]- 391.139831 186.8
[M+CH3COO]- 405.155481 209.2
[M+Na-2H]- 367.116296 176.8
[M]+ 346.14108142 176.0
[M]- 346.14217858 176.0
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.