Roquefortine l (C22H21N5O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C=C)C12CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3C1=[N+](C5=CC=CC=C25)[O-]

InChI

InChI=1S/C22H21N5O3/c1-4-21(2,3)22-10-17-18(28)25-15(9-13-11-23-12-24-13)19(29)26(17)20(22)27(30)16-8-6-5-7-14(16)22/h4-9,11-12,17H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b15-9+

InChIKey

JKXUAFUJOVITSU-OQLLNIDSSA-N

Compound name

(4E)-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-16-oxido-2,5-diaza-16-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(16),10,12,14-tetraene-3,6-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]+	404.171706	203.8
[M+Na]+	426.153648	211.5
[M-H]-	402.157154	204.7
[M+NH4]+	421.198253	215.6
[M+K]+	442.127588	198.7
[M+H-H2O]+	386.161690	200.2
[M+HCOO]-	448.162631	211.4
[M+CH3COO]-	462.178281	208.8
[M+Na-2H]-	424.139096	204.2
[M]+	403.16388142	198.3
[M]-	403.16497858	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.171706

203.8

[M+Na]+

426.153648

211.5

[M-H]-

402.157154

204.7

[M+NH4]+

421.198253

215.6

[M+K]+

442.127588

198.7

[M+H-H2O]+

386.161690

200.2

[M+HCOO]-

448.162631

211.4

[M+CH3COO]-

462.178281

208.8

[M+Na-2H]-

424.139096

204.2

[M]+

403.16388142

198.3

[M]-

403.16497858

198.3

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

Roquefortine l

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe