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

2
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

patents stripe