CID 58478980

12-sulfojasmonate

Structural Information

Molecular Formula
C12H18O7S
SMILES
C1CC(=O)[C@H]([C@H]1CC(=O)O)C/C=C\CCOS(=O)(=O)O
InChI
InChI=1S/C12H18O7S/c13-11-6-5-9(8-12(14)15)10(11)4-2-1-3-7-19-20(16,17)18/h1-2,9-10H,3-8H2,(H,14,15)(H,16,17,18)/b2-1-/t9-,10+/m1/s1
InChIKey
MLUJBNROAVANKK-SZXTZRQCSA-N
Compound name
2-[(1R,2S)-3-oxo-2-[(Z)-5-sulfooxypent-2-enyl]cyclopentyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

306.07733 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.08461 169.9
[M+Na]+ 329.06655 174.2
[M+NH4]+ 324.11115 172.7
[M+K]+ 345.04049 172.4
[M-H]- 305.07005 165.1
[M+Na-2H]- 327.05200 167.5
[M]+ 306.07678 168.8
[M]- 306.07788 168.8
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

patents stripe