CID 6443751

Gaylussacin

Structural Information

Molecular Formula
C21H22O9
SMILES
C1=CC=C(C=C1)/C=C/C2=C(C(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C(=O)O
InChI
InChI=1S/C21H22O9/c22-10-15-17(24)18(25)19(26)21(30-15)29-13-8-12(16(20(27)28)14(23)9-13)7-6-11-4-2-1-3-5-11/h1-9,15,17-19,21-26H,10H2,(H,27,28)/b7-6+/t15-,17-,18+,19-,21-/m1/s1
InChIKey
UPCRMPLOWXXPFK-BNVRZUOOSA-N
Compound name
2-hydroxy-6-[(E)-2-phenylethenyl]-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

2
References

5
Patents

418.12637 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.133646 195.3
[M+Na]+ 441.115588 199.4
[M-H]- 417.119094 197.9
[M+NH4]+ 436.160193 199.7
[M+K]+ 457.089528 196.7
[M+H-H2O]+ 401.123630 186.7
[M+HCOO]- 463.124571 205.0
[M+CH3COO]- 477.140221 215.7
[M+Na-2H]- 439.101036 192.1
[M]+ 418.12582142 193.6
[M]- 418.12691858 193.6
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

No patent data available for this compound.