CID 442424

Genipin

Structural Information

Molecular Formula
C11H14O5
SMILES
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O
InChI
InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1
InChIKey
AZKVWQKMDGGDSV-BCMRRPTOSA-N
Compound name
methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1065
References

13194
Patents

226.08412 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.09140 146.8
[M+Na]+ 249.07334 154.3
[M-H]- 225.07684 149.5
[M+NH4]+ 244.11794 165.5
[M+K]+ 265.04728 153.5
[M+H-H2O]+ 209.08138 142.3
[M+HCOO]- 271.08232 164.7
[M+CH3COO]- 285.09797 183.8
[M+Na-2H]- 247.05879 149.9
[M]+ 226.08357 148.1
[M]- 226.08467 148.1
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

patents stripe