PubChemLite - Rescimetol (C33H38N2O8)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	591.27008	243.2
[M+Na]+	613.25202	253.2
[M+NH4]+	608.29662	247.0
[M+K]+	629.22596	249.2
[M-H]-	589.25552	244.7
[M+Na-2H]-	611.23747	240.7
[M]+	590.26225	244.6
[M]-	590.26335	244.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.27008

243.2

[M+Na]+

613.25202

253.2

[M+NH4]+

608.29662

247.0

[M+K]+

629.22596

249.2

[M-H]-

589.25552

244.7

[M+Na-2H]-

611.23747

240.7

[M]+

590.26225

244.6

[M]-

590.26335

244.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Rescimetol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe