PubChemLite - Sinpeinine a (C27H43NO2)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@H]2[C@@H]([C@@H]3CCC4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C

InChI

InChI=1S/C27H43NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-25,29H,4-14H2,1-3H3/t15-,16+,17-,18-,19?,20+,21-,22+,23-,24+,25-,27+/m0/s1

InChIKey

MWBJDDYEYGDWCZ-HGCWAZHVSA-N

Compound name

(1R,2S,6S,9S,10R,11R,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

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]+	414.33666	206.9
[M+Na]+	436.31860	208.0
[M-H]-	412.32210	207.6
[M+NH4]+	431.36320	223.2
[M+K]+	452.29254	199.7
[M+H-H2O]+	396.32664	197.0
[M+HCOO]-	458.32758	203.5
[M+CH3COO]-	472.34323	210.4
[M+Na-2H]-	434.30405	199.1
[M]+	413.32883	193.1
[M]-	413.32993	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.33666

206.9

[M+Na]+

436.31860

208.0

[M-H]-

412.32210

207.6

[M+NH4]+

431.36320

223.2

[M+K]+

452.29254

199.7

[M+H-H2O]+

396.32664

197.0

[M+HCOO]-

458.32758

203.5

[M+CH3COO]-

472.34323

210.4

[M+Na-2H]-

434.30405

199.1

[M]+

413.32883

193.1

[M]-

413.32993

193.1

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

Sinpeinine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe