PubChemLite - Roquefortine d (C22H25N5O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C=C)C12CC3C(=O)NC(C(=O)N3C1NC4=CC=CC=C24)CC5=CN=CN5

InChI

InChI=1S/C22H25N5O2/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/h4-8,11-12,16-17,20,26H,1,9-10H2,2-3H3,(H,23,24)(H,25,28)

InChIKey

IQVNREJWRXOHEO-UHFFFAOYSA-N

Compound name

4-(1H-imidazol-5-ylmethyl)-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]+	392.20812	194.7
[M+Na]+	414.19006	203.1
[M+NH4]+	409.23466	200.8
[M+K]+	430.16400	202.2
[M-H]-	390.19356	193.3
[M+Na-2H]-	412.17551	195.0
[M]+	391.20029	195.2
[M]-	391.20139	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.20812

194.7

[M+Na]+

414.19006

203.1

[M+NH4]+

409.23466

200.8

[M+K]+

430.16400

202.2

[M-H]-

390.19356

193.3

[M+Na-2H]-

412.17551

195.0

[M]+

391.20029

195.2

[M]-

391.20139

195.2

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

Roquefortine d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe