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	201.0
[M+Na]+	414.19006	208.4
[M-H]-	390.19356	200.9
[M+NH4]+	409.23466	213.8
[M+K]+	430.16400	200.1
[M+H-H2O]+	374.19810	193.0
[M+HCOO]-	436.19904	206.7
[M+CH3COO]-	450.21469	207.2
[M+Na-2H]-	412.17551	197.2
[M]+	391.20029	196.1
[M]-	391.20139	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.20812

201.0

[M+Na]+

414.19006

208.4

[M-H]-

390.19356

200.9

[M+NH4]+

409.23466

213.8

[M+K]+

430.16400

200.1

[M+H-H2O]+

374.19810

193.0

[M+HCOO]-

436.19904

206.7

[M+CH3COO]-

450.21469

207.2

[M+Na-2H]-

412.17551

197.2

[M]+

391.20029

196.1

[M]-

391.20139

196.1

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