PubChemLite - Roquefortine c (C22H23N5O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C=C)C12CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3C1NC5=CC=CC=C25

InChI

InChI=1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9+

InChIKey

SPWSUFUPTSJWNG-CXUHLZMHSA-N

Compound name

(4E)-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-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]+	390.19246	194.3
[M+Na]+	412.17440	202.7
[M+NH4]+	407.21900	200.1
[M+K]+	428.14834	201.7
[M-H]-	388.17790	192.6
[M+Na-2H]-	410.15985	194.5
[M]+	389.18463	194.7
[M]-	389.18573	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.19246

194.3

[M+Na]+

412.17440

202.7

[M+NH4]+

407.21900

200.1

[M+K]+

428.14834

201.7

[M-H]-

388.17790

192.6

[M+Na-2H]-

410.15985

194.5

[M]+

389.18463

194.7

[M]-

389.18573

194.7

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

Roquefortine c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe