CID 126843512

11-sulfojasmonate

Structural Information

Molecular Formula
C12H18O7S
SMILES
CC(/C=C\CC1C(CCC1=O)CC(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C12H18O7S/c1-8(19-20(16,17)18)3-2-4-10-9(7-12(14)15)5-6-11(10)13/h2-3,8-10H,4-7H2,1H3,(H,14,15)(H,16,17,18)/b3-2-
InChIKey
XOANNBHPTKIFSM-IHWYPQMZSA-N
Compound name
2-[3-oxo-2-[(Z)-4-sulfooxypent-2-enyl]cyclopentyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.07733 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.08461 169.2
[M+Na]+ 329.06655 173.2
[M+NH4]+ 324.11115 171.9
[M+K]+ 345.04049 172.3
[M-H]- 305.07005 164.2
[M+Na-2H]- 327.05200 166.6
[M]+ 306.07678 168.0
[M]- 306.07788 168.0
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.