CID 441257

Deacetylipecoside(1+)

Structural Information

Molecular Formula
C25H33NO11
SMILES
COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=CC(=C(C=C3CCN2)O)O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1
InChIKey
MTAVTRZTGFLKSC-ONGZBVEHSA-N
Compound name
methyl (2S,3R,4S)-4-[[(1S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

8
Patents

523.2054 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.21268 224.3
[M+Na]+ 546.19462 225.3
[M-H]- 522.19812 224.8
[M+NH4]+ 541.23922 222.0
[M+K]+ 562.16856 224.9
[M+H-H2O]+ 506.20266 214.8
[M+HCOO]- 568.20360 222.7
[M+CH3COO]- 582.21925 239.7
[M+Na-2H]- 544.18007 217.7
[M]+ 523.20485 221.2
[M]- 523.20595 221.2
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