PubChemLite - C-fluorocurarine (C20H23N2O)

Structural Information

Molecular Formula

SMILES

C/C=C\1/C[N@@+]2(CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C=O)C

InChI

InChI=1S/C20H22N2O/c1-3-13-11-22(2)9-8-20-16-6-4-5-7-17(16)21-19(20)15(12-23)14(13)10-18(20)22/h3-7,12,14,18H,8-11H2,1-2H3/p+1/b13-3-/t14-,18-,20+,22-/m0/s1

InChIKey

ZEMNDQUOMWGCAZ-MZFNONIYSA-O

Compound name

(1R,11S,12E,14S,17S)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde

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]+	308.18831	174.4
[M+Na]+	330.17025	182.4
[M-H]-	306.17375	175.9
[M+NH4]+	325.21485	197.6
[M+K]+	346.14419	168.7
[M+H-H2O]+	290.17829	168.5
[M+HCOO]-	352.17923	184.5
[M+CH3COO]-	366.19488	183.6
[M+Na-2H]-	328.15570	178.8
[M]+	307.18048	170.6
[M]-	307.18158	170.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

308.18831

174.4

[M+Na]+

330.17025

182.4

[M-H]-

306.17375

175.9

[M+NH4]+

325.21485

197.6

[M+K]+

346.14419

168.7

[M+H-H2O]+

290.17829

168.5

[M+HCOO]-

352.17923

184.5

[M+CH3COO]-

366.19488

183.6

[M+Na-2H]-

328.15570

178.8

[M]+

307.18048

170.6

[M]-

307.18158

170.6

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

C-fluorocurarine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe