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

41
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 204.0
[M+Na]+ 499.14220 205.8
[M-H]- 475.14570 206.9
[M+NH4]+ 494.18680 204.6
[M+K]+ 515.11614 209.1
[M+H-H2O]+ 459.15024 195.0
[M+HCOO]- 521.15118 209.1
[M+CH3COO]- 535.16683 229.1
[M+Na-2H]- 497.12765 199.8
[M]+ 476.15243 206.2
[M]- 476.15353 206.2
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