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]+ 347.14891 178.9
[M+Na]+ 369.13085 185.5
[M-H]- 345.13435 179.8
[M+NH4]+ 364.17545 200.8
[M+K]+ 385.10479 180.4
[M+H-H2O]+ 329.13889 177.1
[M+HCOO]- 391.13983 186.8
[M+CH3COO]- 405.15548 209.2
[M+Na-2H]- 367.11630 176.8
[M]+ 346.14108 176.0
[M]- 346.14218 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.