PubChemLite - Isorubijervine (C27H43NO2)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)CO)C

InChI

InChI=1S/C27H43NO2/c1-16-4-7-23-17(2)25-24(28(23)14-16)13-22-20-6-5-18-12-19(30)8-10-26(18,3)21(20)9-11-27(22,25)15-29/h5,16-17,19-25,29-30H,4,6-15H2,1-3H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27+/m0/s1

InChIKey

NMFWDNZLNHRNAT-SBEAXSITSA-N

Compound name

(1S,2R,7S,10R,11S,14R,15R,16S,17R,20S,23S)-14-(hydroxymethyl)-10,16,20-trimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol

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	208.8
[M+Na]+	436.31860	215.6
[M+NH4]+	431.36320	221.2
[M+K]+	452.29254	207.6
[M-H]-	412.32210	210.9
[M+Na-2H]-	434.30405	205.5
[M]+	413.32883	210.4
[M]-	413.32993	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.33666

208.8

[M+Na]+

436.31860

215.6

[M+NH4]+

431.36320

221.2

[M+K]+

452.29254

207.6

[M-H]-

412.32210

210.9

[M+Na-2H]-

434.30405

205.5

[M]+

413.32883

210.4

[M]-

413.32993

210.4

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

Isorubijervine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe