CID 439774

(-)-3-dehydroshikimic acid

Structural Information

Molecular Formula
C7H8O5
SMILES
C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O
InChI
InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1
InChIKey
SLWWJZMPHJJOPH-PHDIDXHHSA-N
Compound name
(4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

39
References

1174
Patents

172.03717 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.04445 130.8
[M+Na]+ 195.02639 138.6
[M-H]- 171.02989 130.9
[M+NH4]+ 190.07099 149.3
[M+K]+ 211.00033 136.9
[M+H-H2O]+ 155.03443 126.4
[M+HCOO]- 217.03537 149.0
[M+CH3COO]- 231.05102 171.6
[M+Na-2H]- 193.01184 133.5
[M]+ 172.03662 127.9
[M]- 172.03772 127.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe