CID 10383888

Glucosyringic acid

Structural Information

Molecular Formula
C15H20O10
SMILES
COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C(=O)O
InChI
InChI=1S/C15H20O10/c1-22-7-3-6(14(20)21)4-8(23-2)13(7)25-15-12(19)11(18)10(17)9(5-16)24-15/h3-4,9-12,15-19H,5H2,1-2H3,(H,20,21)/t9-,10-,11+,12-,15+/m1/s1
InChIKey
BLKMDORKRDACEI-OVKLUEDNSA-N
Compound name
3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

20
Patents

360.10565 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.112926 175.8
[M+Na]+ 383.094868 181.3
[M-H]- 359.098374 177.0
[M+NH4]+ 378.139473 183.8
[M+K]+ 399.068808 181.8
[M+H-H2O]+ 343.102910 168.6
[M+HCOO]- 405.103851 187.7
[M+CH3COO]- 419.119501 207.0
[M+Na-2H]- 381.080316 174.1
[M]+ 360.10510142 178.6
[M]- 360.10619858 178.6
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