CID 3083558

Primulaverin

Structural Information

Molecular Formula
C20H28O13
SMILES
COC1=CC(=C(C=C1)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)C(=O)OC
InChI
InChI=1S/C20H28O13/c1-28-8-3-4-11(9(5-8)18(27)29-2)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
CDWVFJJMYKSVHM-HSMQXHTESA-N
Compound name
methyl 5-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

0
References

37
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

No literature data available for this compound.

Patent stripe

patents stripe