CID 442249

Ipecoside

Structural Information

Molecular Formula
C27H35NO12
SMILES
CC(=O)N1CCC2=CC(=C(C=C2[C@H]1C[C@H]3[C@H]([C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C)O)O
InChI
InChI=1S/C27H35NO12/c1-4-14-16(8-18-15-9-20(32)19(31)7-13(15)5-6-28(18)12(2)30)17(25(36)37-3)11-38-26(14)40-27-24(35)23(34)22(33)21(10-29)39-27/h4,7,9,11,14,16,18,21-24,26-27,29,31-35H,1,5-6,8,10H2,2-3H3/t14-,16+,18-,21-,22-,23+,24-,26+,27+/m1/s1
InChIKey
QISXROCIXKXUPS-OWVLCBNUSA-N
Compound name
methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-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
1
Annotation Hits

4
References

12
Patents

565.21594 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.22322 232.9
[M+Na]+ 588.20516 233.8
[M-H]- 564.20866 234.7
[M+NH4]+ 583.24976 229.4
[M+K]+ 604.17910 235.1
[M+H-H2O]+ 548.21320 223.2
[M+HCOO]- 610.21414 231.3
[M+CH3COO]- 624.22979 251.3
[M+Na-2H]- 586.19061 250.0
[M]+ 565.21539 232.6
[M]- 565.21649 232.6
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