PubChemLite - Reserpine (C33H40N2O9)

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)C6=CC(=C(C(=C6)OC)OC)OC

InChI

InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1

InChIKey

QEVHRUUCFGRFIF-MDEJGZGSSA-N

Compound name

methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-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]+	609.28068	246.7
[M+Na]+	631.26262	257.0
[M+NH4]+	626.30722	250.5
[M+K]+	647.23656	253.5
[M-H]-	607.26612	248.5
[M+Na-2H]-	629.24807	244.3
[M]+	608.27285	248.4
[M]-	608.27395	248.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.28068

246.7

[M+Na]+

631.26262

257.0

[M+NH4]+

626.30722

250.5

[M+K]+

647.23656

253.5

[M-H]-

607.26612

248.5

[M+Na-2H]-

629.24807

244.3

[M]+

608.27285

248.4

[M]-

608.27395

248.4

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

Reserpine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe