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

13
Patents

306.07733 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.084606 167.4
[M+Na]+ 329.066548 172.7
[M-H]- 305.070054 167.5
[M+NH4]+ 324.111153 182.7
[M+K]+ 345.040488 169.6
[M+H-H2O]+ 289.074590 162.6
[M+HCOO]- 351.075531 180.2
[M+CH3COO]- 365.091181 193.3
[M+Na-2H]- 327.051996 165.7
[M]+ 306.07678142 170.9
[M]- 306.07787858 170.9
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