PubChemLite - Gardnerine (C20H24N2O2)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN2[C@H]3CC1C(C2CC4=C3NC5=C4C=CC(=C5)OC)CO

InChI

InChI=1S/C20H24N2O2/c1-3-11-9-22-18-8-15-13-5-4-12(24-2)6-17(13)21-20(15)19(22)7-14(11)16(18)10-23/h3-6,14,16,18-19,21,23H,7-10H2,1-2H3/b11-3-/t14?,16?,18?,19-/m0/s1

InChIKey

RBALEJFQJCAPLN-RFEOFLAMSA-N

Compound name

[(1S,15E)-15-ethylidene-6-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol

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]+	325.19106	173.3
[M+Na]+	347.17300	178.7
[M-H]-	323.17650	169.1
[M+NH4]+	342.21760	191.8
[M+K]+	363.14694	171.6
[M+H-H2O]+	307.18104	165.1
[M+HCOO]-	369.18198	177.4
[M+CH3COO]-	383.19763	180.4
[M+Na-2H]-	345.15845	178.4
[M]+	324.18323	174.4
[M]-	324.18433	174.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

325.19106

173.3

[M+Na]+

347.17300

178.7

[M-H]-

323.17650

169.1

[M+NH4]+

342.21760

191.8

[M+K]+

363.14694

171.6

[M+H-H2O]+

307.18104

165.1

[M+HCOO]-

369.18198

177.4

[M+CH3COO]-

383.19763

180.4

[M+Na-2H]-

345.15845

178.4

[M]+

324.18323

174.4

[M]-

324.18433

174.4

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

Gardnerine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe