CID 6444291

Linusitamarin

Structural Information

Molecular Formula
C17H22O9
SMILES
COC1=CC(=CC(=C1)/C=C/C(=O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C17H22O9/c1-23-10-5-9(3-4-13(19)24-2)6-11(7-10)25-17-16(22)15(21)14(20)12(8-18)26-17/h3-7,12,14-18,20-22H,8H2,1-2H3/b4-3+/t12-,14-,15+,16-,17-/m1/s1
InChIKey
USFDIQKRDRIDPN-CTYIEIGBSA-N
Compound name
methyl (E)-3-[3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

7
Patents

370.12637 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.133646 181.5
[M+Na]+ 393.115588 186.6
[M-H]- 369.119094 183.5
[M+NH4]+ 388.160193 189.8
[M+K]+ 409.089528 185.9
[M+H-H2O]+ 353.123630 174.1
[M+HCOO]- 415.124571 194.5
[M+CH3COO]- 429.140221 208.8
[M+Na-2H]- 391.101036 179.8
[M]+ 370.12582142 184.1
[M]- 370.12691858 184.1
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.