CID 163043

Acetagastrodine

Structural Information

Molecular Formula
C21H26O11
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CO)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C21H26O11/c1-11(23)27-10-17-18(28-12(2)24)19(29-13(3)25)20(30-14(4)26)21(32-17)31-16-7-5-15(9-22)6-8-16/h5-8,17-22H,9-10H2,1-4H3/t17-,18-,19+,20-,21-/m1/s1
InChIKey
HGUDVDQXCUHOED-YMQHIKHWSA-N
Compound name
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

84
Patents

454.14752 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.15480 197.1
[M+Na]+ 477.13674 200.3
[M-H]- 453.14024 202.4
[M+NH4]+ 472.18134 203.3
[M+K]+ 493.11068 203.5
[M+H-H2O]+ 437.14478 188.7
[M+HCOO]- 499.14572 211.3
[M+CH3COO]- 513.16137 230.3
[M+Na-2H]- 475.12219 193.1
[M]+ 454.14697 205.7
[M]- 454.14807 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

No patent data available for this compound.