CID 131752664

N-jasmonoyltyrosine

Structural Information

Molecular Formula
C21H27NO5
SMILES
CC/C=C/CC1C(CCC1=O)CC(=O)NC(CC2=CC=C(C=C2)O)C(=O)O
InChI
InChI=1S/C21H27NO5/c1-2-3-4-5-17-15(8-11-19(17)24)13-20(25)22-18(21(26)27)12-14-6-9-16(23)10-7-14/h3-4,6-7,9-10,15,17-18,23H,2,5,8,11-13H2,1H3,(H,22,25)(H,26,27)/b4-3+
InChIKey
SLWSWKGGZQCLDU-ONEGZZNKSA-N
Compound name
3-(4-hydroxyphenyl)-2-[[2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.18893 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.196206 191.3
[M+Na]+ 396.178148 193.4
[M-H]- 372.181654 194.1
[M+NH4]+ 391.222753 202.9
[M+K]+ 412.152088 189.2
[M+H-H2O]+ 356.186190 183.9
[M+HCOO]- 418.187131 207.8
[M+CH3COO]- 432.202781 216.0
[M+Na-2H]- 394.163596 185.6
[M]+ 373.18838142 189.7
[M]- 373.18947858 189.7
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.