CID 8742

Shikimic acid

Structural Information

Molecular Formula
C7H10O5
SMILES
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O
InChI
InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
InChIKey
JXOHGGNKMLTUBP-HSUXUTPPSA-N
Compound name
(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

1929
References

17410
Patents

174.05283 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.06011 133.3
[M+Na]+ 197.04205 140.2
[M-H]- 173.04555 131.9
[M+NH4]+ 192.08665 150.9
[M+K]+ 213.01599 138.3
[M+H-H2O]+ 157.05009 128.9
[M+HCOO]- 219.05103 149.7
[M+CH3COO]- 233.06668 170.2
[M+Na-2H]- 195.02750 135.3
[M]+ 174.05228 129.2
[M]- 174.05338 129.2
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