CID 12000799

Verproside

Structural Information

Molecular Formula
C22H26O13
SMILES
C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C22H26O13/c23-6-12-14(27)15(28)16(29)21(32-12)34-20-13-9(3-4-31-20)17(18-22(13,7-24)35-18)33-19(30)8-1-2-10(25)11(26)5-8/h1-5,9,12-18,20-21,23-29H,6-7H2/t9-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1
InChIKey
DBUOUVZMYWYRRI-YWEKDMGLSA-N
Compound name
[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3,4-dihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

101
Patents

498.13733 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.14461 196.7
[M+Na]+ 521.12655 202.2
[M-H]- 497.13005 201.7
[M+NH4]+ 516.17115 196.4
[M+K]+ 537.10049 203.4
[M+H-H2O]+ 481.13459 193.0
[M+HCOO]- 543.13553 197.9
[M+CH3COO]- 557.15118 232.8
[M+Na-2H]- 519.11200 220.6
[M]+ 498.13678 204.1
[M]- 498.13788 204.1
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