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]+ 307.084606 167.1
[M+Na]+ 329.066548 172.1
[M-H]- 305.070054 167.3
[M+NH4]+ 324.111153 182.3
[M+K]+ 345.040488 169.6
[M+H-H2O]+ 289.074590 162.5
[M+HCOO]- 351.075531 178.9
[M+CH3COO]- 365.091181 194.2
[M+Na-2H]- 327.051996 164.4
[M]+ 306.07678142 170.0
[M]- 306.07787858 170.0
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.