CID 460898

4-o-galloylshikimic acid

Structural Information

Molecular Formula
C14H14O9
SMILES
C1[C@H](C(C(C=C1C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O
InChI
InChI=1S/C14H14O9/c15-7-3-6(4-8(16)11(7)19)14(22)23-12-9(17)1-5(13(20)21)2-10(12)18/h1,3-4,9-10,12,15-19H,2H2,(H,20,21)/t9?,10-,12?/m1/s1
InChIKey
HISNMPXFHAULFP-SQLBVSGCSA-N
Compound name
(5R)-3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

326.06378 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.07106 166.4
[M+Na]+ 349.05300 172.3
[M-H]- 325.05650 165.9
[M+NH4]+ 344.09760 176.2
[M+K]+ 365.02694 170.5
[M+H-H2O]+ 309.06104 160.1
[M+HCOO]- 371.06198 178.6
[M+CH3COO]- 385.07763 197.1
[M+Na-2H]- 347.03845 164.0
[M]+ 326.06323 164.5
[M]- 326.06433 164.5
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