PubChemLite - Glandicoline a (C22H21N5O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C=C)C12C=C(C(=O)N\3C1(NC4=CC=CC=C24)NC(=O)/C3=C\C5=CN=CN5)O

InChI

InChI=1S/C22H21N5O3/c1-4-20(2,3)21-10-17(28)19(30)27-16(9-13-11-23-12-24-13)18(29)26-22(21,27)25-15-8-6-5-7-14(15)21/h4-12,25,28H,1H2,2-3H3,(H,23,24)(H,26,29)/b16-9+

InChIKey

IQKCBJLWCVXJOG-CXUHLZMHSA-N

Compound name

(14E)-11-hydroxy-14-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione

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]+	404.17171	200.8
[M+Na]+	426.15365	209.7
[M-H]-	402.15715	201.1
[M+NH4]+	421.19825	214.1
[M+K]+	442.12759	201.0
[M+H-H2O]+	386.16169	193.3
[M+HCOO]-	448.16263	207.3
[M+CH3COO]-	462.17828	207.4
[M+Na-2H]-	424.13910	199.1
[M]+	403.16388	196.8
[M]-	403.16498	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.17171

200.8

[M+Na]+

426.15365

209.7

[M-H]-

402.15715

201.1

[M+NH4]+

421.19825

214.1

[M+K]+

442.12759

201.0

[M+H-H2O]+

386.16169

193.3

[M+HCOO]-

448.16263

207.3

[M+CH3COO]-

462.17828

207.4

[M+Na-2H]-

424.13910

199.1

[M]+

403.16388

196.8

[M]-

403.16498

196.8

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

Glandicoline a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe