CID 52940207

3,5-didehydroshikimate

Structural Information

Molecular Formula

C₇H₆O₅

SMILES

C1C(=CC(=O)[C@H](C1=O)O)C(=O)O

InChI

InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,6,10H,2H2,(H,11,12)/t6-/m1/s1

InChIKey

MTNXHXKXYFWIRI-ZCFIWIBFSA-N

Compound name

(4S)-4-hydroxy-3,5-dioxocyclohexene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 170.02153 Da
Monoisotopic Mass: -1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	171.02881	128.2
[M+Na]+	193.01075	136.7
[M-H]-	169.01425	129.8
[M+NH4]+	188.05535	147.4
[M+K]+	208.98469	135.4
[M+H-H2O]+	153.01879	123.8
[M+HCOO]-	215.01973	148.2
[M+CH3COO]-	229.03538	173.2
[M+Na-2H]-	190.99620	131.6
[M]+	170.02098	126.6
[M]-	170.02208	126.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe