CID 3038513

Primeverin

Structural Information

Molecular Formula
C20H28O13
SMILES
COC1=CC(=C(C=C1)C(=O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O
InChI
InChI=1S/C20H28O13/c1-28-8-3-4-9(18(27)29-2)11(5-8)32-20-17(26)15(24)14(23)12(33-20)7-31-19-16(25)13(22)10(21)6-30-19/h3-5,10,12-17,19-26H,6-7H2,1-2H3/t10-,12-,13+,14-,15+,16-,17-,19+,20-/m1/s1
InChIKey
DZRVGBRAMLSZDQ-HSMQXHTESA-N
Compound name
methyl 4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

29
Patents

476.15298 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.16026 205.5
[M+Na]+ 499.14220 211.3
[M+NH4]+ 494.18680 205.5
[M+K]+ 515.11614 213.4
[M-H]- 475.14570 206.2
[M+Na-2H]- 497.12765 201.9
[M]+ 476.15243 205.7
[M]- 476.15353 205.7
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