CID 21670038

5-o-methylvisammioside

Structural Information

Molecular Formula
C22H28O10
SMILES
CC1=CC(=O)C2=C(C3=C(C=C2O1)O[C@@H](C3)C(C)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC
InChI
InChI=1S/C22H28O10/c1-9-5-11(24)16-13(29-9)7-12-10(20(16)28-4)6-15(30-12)22(2,3)32-21-19(27)18(26)17(25)14(8-23)31-21/h5,7,14-15,17-19,21,23,25-27H,6,8H2,1-4H3/t14-,15+,17-,18+,19-,21+/m1/s1
InChIKey
QVGFPTYGKPLXPK-OOBAEQHESA-N
Compound name
(2S)-4-methoxy-7-methyl-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

452.16824 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.17552 203.5
[M+Na]+ 475.15746 210.0
[M-H]- 451.16096 209.3
[M+NH4]+ 470.20206 210.0
[M+K]+ 491.13140 211.6
[M+H-H2O]+ 435.16550 198.1
[M+HCOO]- 497.16644 210.4
[M+CH3COO]- 511.18209 229.9
[M+Na-2H]- 473.14291 204.4
[M]+ 452.16769 209.9
[M]- 452.16879 209.9
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