PubChemLite - Rubijervine hydrobromide (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([C@H](C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)O)C)C

InChI

InChI=1S/C27H43NO2/c1-15-5-8-22-16(2)25-23(28(22)14-15)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h6,15-16,18-25,29-30H,5,7-14H2,1-4H3/t15-,16+,18-,19+,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1

InChIKey

AANKDJLVHZQCFG-KVHNBARJSA-N

Compound name

(1S,2R,7S,10R,11S,13S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene-7,13-diol

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	208.6
[M+Na]+	436.31860	212.5
[M-H]-	412.32210	209.8
[M+NH4]+	431.36320	228.8
[M+K]+	452.29254	203.6
[M+H-H2O]+	396.32664	200.9
[M+HCOO]-	458.32758	207.6
[M+CH3COO]-	472.34323	213.5
[M+Na-2H]-	434.30405	200.8
[M]+	413.32883	198.4
[M]-	413.32993	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.33666

208.6

[M+Na]+

436.31860

212.5

[M-H]-

412.32210

209.8

[M+NH4]+

431.36320

228.8

[M+K]+

452.29254

203.6

[M+H-H2O]+

396.32664

200.9

[M+HCOO]-

458.32758

207.6

[M+CH3COO]-

472.34323

213.5

[M+Na-2H]-

434.30405

200.8

[M]+

413.32883

198.4

[M]-

413.32993

198.4

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

Rubijervine hydrobromide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe