CID 131752770

Beta-d-glucopyranosyl-11-hydroxyjasmonic acid

Structural Information

Molecular Formula
C18H28O9
SMILES
CC(/C=C/CC1C(CCC1=O)CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O
InChI
InChI=1S/C18H28O9/c1-9(26-18-17(25)16(24)15(23)13(8-19)27-18)3-2-4-11-10(7-14(21)22)5-6-12(11)20/h2-3,9-11,13,15-19,23-25H,4-8H2,1H3,(H,21,22)/b3-2+
InChIKey
LAYQBSCEPAXXNJ-NSCUHMNNSA-N
Compound name
2-[3-oxo-2-[(E)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

388.17334 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.18062 188.3
[M+Na]+ 411.16256 190.1
[M-H]- 387.16606 187.8
[M+NH4]+ 406.20716 196.5
[M+K]+ 427.13650 188.5
[M+H-H2O]+ 371.17060 182.8
[M+HCOO]- 433.17154 196.3
[M+CH3COO]- 447.18719 211.4
[M+Na-2H]- 409.14801 181.0
[M]+ 388.17279 186.0
[M]- 388.17389 186.0
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.