PubChemLite - Deserpidine (C32H38N2O8)

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=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC

InChI

InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1

InChIKey

CVBMAZKKCSYWQR-WCGOZPBSSA-N

Compound name

methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-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]+	579.27008	240.0
[M+Na]+	601.25202	250.7
[M+NH4]+	596.29662	244.5
[M+K]+	617.22596	246.6
[M-H]-	577.25552	242.2
[M+Na-2H]-	599.23747	238.3
[M]+	578.26225	241.8
[M]-	578.26335	241.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.27008

240.0

[M+Na]+

601.25202

250.7

[M+NH4]+

596.29662

244.5

[M+K]+

617.22596

246.6

[M-H]-

577.25552

242.2

[M+Na-2H]-

599.23747

238.3

[M]+

578.26225

241.8

[M]-

578.26335

241.8

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

Deserpidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe