PubChemLite - 18-oh norfluorocurarine (C19H20N2O2)

Structural Information

Molecular Formula

SMILES

C1CN2C/C(=C/CO)/[C@@H]3C[C@H]2[C@]14C5=CC=CC=C5NC4=C3C=O

InChI

InChI=1S/C19H20N2O2/c22-8-5-12-10-21-7-6-19-15-3-1-2-4-16(15)20-18(19)14(11-23)13(12)9-17(19)21/h1-5,11,13,17,20,22H,6-10H2/b12-5-/t13-,17-,19+/m0/s1

InChIKey

AMUXRBXLNYRDMU-YUUFOEQDSA-N

Compound name

(1R,11S,12E,17S)-12-(2-hydroxyethylidene)-8,14-diazapentacyclo[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]+	309.15975	173.1
[M+Na]+	331.14169	180.3
[M-H]-	307.14519	173.0
[M+NH4]+	326.18629	193.8
[M+K]+	347.11563	172.4
[M+H-H2O]+	291.14973	165.7
[M+HCOO]-	353.15067	182.8
[M+CH3COO]-	367.16632	181.9
[M+Na-2H]-	329.12714	174.7
[M]+	308.15192	170.2
[M]-	308.15302	170.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

309.15975

173.1

[M+Na]+

331.14169

180.3

[M-H]-

307.14519

173.0

[M+NH4]+

326.18629

193.8

[M+K]+

347.11563

172.4

[M+H-H2O]+

291.14973

165.7

[M+HCOO]-

353.15067

182.8

[M+CH3COO]-

367.16632

181.9

[M+Na-2H]-

329.12714

174.7

[M]+

308.15192

170.2

[M]-

308.15302

170.2

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

18-oh norfluorocurarine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe