CID 14034912

Prim-o-glucosylcimifugin

Structural Information

Molecular Formula
C22H28O11
SMILES
CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C22H28O11/c1-22(2,28)15-5-10-12(32-15)6-13-16(20(10)29-3)11(24)4-9(31-13)8-30-21-19(27)18(26)17(25)14(7-23)33-21/h4,6,14-15,17-19,21,23,25-28H,5,7-8H2,1-3H3/t14-,15+,17-,18+,19-,21-/m1/s1
InChIKey
XIUVHOSBSDYXRG-UVTAEQIVSA-N
Compound name
(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydrofuro[3,2-g]chromen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

40
References

31
Patents

468.16315 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.17043 204.8
[M+Na]+ 491.15237 212.9
[M+NH4]+ 486.19697 207.0
[M+K]+ 507.12631 215.1
[M-H]- 467.15587 207.1
[M+Na-2H]- 489.13782 200.6
[M]+ 468.16260 206.2
[M]- 468.16370 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

literature stripe

Patent stripe

patents stripe