CID 5282209

Rescimetol

Structural Information

Molecular Formula
C33H38N2O8
SMILES
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC
InChI
InChI=1S/C33H38N2O8/c1-39-20-7-8-21-22-11-12-35-17-19-14-28(43-29(37)10-6-18-5-9-26(36)27(13-18)40-2)32(41-3)30(33(38)42-4)23(19)16-25(35)31(22)34-24(21)15-20/h5-10,13,15,19,23,25,28,30,32,34,36H,11-12,14,16-17H2,1-4H3/b10-6+/t19-,23+,25-,28-,30+,32+/m1/s1
InChIKey
MMUMZMIKZXSFSD-ADSVITMPSA-N
Compound name
methyl (1R,15S,17R,18R,19S,20S)-17-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

732
Patents

590.2628 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.27008 240.0
[M+Na]+ 613.25202 241.9
[M-H]- 589.25552 243.0
[M+NH4]+ 608.29662 243.6
[M+K]+ 629.22596 237.9
[M+H-H2O]+ 573.26006 229.0
[M+HCOO]- 635.26100 242.8
[M+CH3COO]- 649.27665 258.6
[M+Na-2H]- 611.23747 234.4
[M]+ 590.26225 241.9
[M]- 590.26335 241.9
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