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

3
Patents

170.02153 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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