PubChemLite - N1-hydroxy-roquefortine c (C22H23N5O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C=C)C12CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3C1N(C5=CC=CC=C25)O

InChI

InChI=1S/C22H23N5O3/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/h4-9,11-12,17,20,30H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b15-9+

InChIKey

NNCYWYKIMLRIRQ-OQLLNIDSSA-N

Compound name

(4E)-16-hydroxy-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]+	406.18736	204.0
[M+Na]+	428.16930	212.3
[M-H]-	404.17280	204.4
[M+NH4]+	423.21390	216.4
[M+K]+	444.14324	204.1
[M+H-H2O]+	388.17734	196.7
[M+HCOO]-	450.17828	209.9
[M+CH3COO]-	464.19393	210.4
[M+Na-2H]-	426.15475	199.9
[M]+	405.17953	200.1
[M]-	405.18063	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.18736

204.0

[M+Na]+

428.16930

212.3

[M-H]-

404.17280

204.4

[M+NH4]+

423.21390

216.4

[M+K]+

444.14324

204.1

[M+H-H2O]+

388.17734

196.7

[M+HCOO]-

450.17828

209.9

[M+CH3COO]-

464.19393

210.4

[M+Na-2H]-

426.15475

199.9

[M]+

405.17953

200.1

[M]-

405.18063

200.1

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

N1-hydroxy-roquefortine c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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