PubChemLite - (e)-ethylidene(hydroxymethyl)[?]ol (C19H21N2O2)

Structural Information

Molecular Formula

SMILES

C/C=C\1/C=[N+]2[C@H]3C[C@H]1[C@H]([C@@H]2CC4=C3NC5=C4C=C(C=C5)O)CO

InChI

InChI=1S/C19H20N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,8,12,15,17-18,20,22H,6-7,9H2,1H3/p+1/b10-2-/t12-,15-,17+,18+/m1/s1

InChIKey

ADFKWOUMZCHRTD-QDHOPYFXSA-O

Compound name

(1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7,16-pentaen-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]+	310.16758	167.5
[M+Na]+	332.14952	173.6
[M-H]-	308.15302	163.2
[M+NH4]+	327.19412	185.8
[M+K]+	348.12346	160.9
[M+H-H2O]+	292.15756	162.5
[M+HCOO]-	354.15850	171.7
[M+CH3COO]-	368.17415	174.9
[M+Na-2H]-	330.13497	176.5
[M]+	309.15975	167.3
[M]-	309.16085	167.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

310.16758

167.5

[M+Na]+

332.14952

173.6

[M-H]-

308.15302

163.2

[M+NH4]+

327.19412

185.8

[M+K]+

348.12346

160.9

[M+H-H2O]+

292.15756

162.5

[M+HCOO]-

354.15850

171.7

[M+CH3COO]-

368.17415

174.9

[M+Na-2H]-

330.13497

176.5

[M]+

309.15975

167.3

[M]-

309.16085

167.3

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

(e)-ethylidene(hydroxymethyl)[?]ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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