PubChemLite - Epoxyfumitremorgin c (C22H23N3O4)

Structural Information

Molecular Formula

SMILES

CC(=CC1C2=C(C3C4(N1C(=O)C5CCCN5C4=O)O3)C6=C(N2)C=C(C=C6)OC)C

InChI

InChI=1S/C22H23N3O4/c1-11(2)9-16-18-17(13-7-6-12(28-3)10-14(13)23-18)19-22(29-19)21(27)24-8-4-5-15(24)20(26)25(16)22/h6-7,9-10,15-16,19,23H,4-5,8H2,1-3H3

InChIKey

XBJWPHYIDCHMPQ-UHFFFAOYSA-N

Compound name

8-methoxy-13-(2-methylprop-1-enyl)-2-oxa-11,14,20-triazahexacyclo[12.7.0.01,3.04,12.05,10.016,20]henicosa-4(12),5(10),6,8-tetraene-15,21-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]+	394.17613	201.7
[M+Na]+	416.15807	213.1
[M-H]-	392.16157	205.9
[M+NH4]+	411.20267	212.4
[M+K]+	432.13201	205.5
[M+H-H2O]+	376.16611	194.7
[M+HCOO]-	438.16705	208.7
[M+CH3COO]-	452.18270	209.5
[M+Na-2H]-	414.14352	199.6
[M]+	393.16830	206.4
[M]-	393.16940	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.17613

201.7

[M+Na]+

416.15807

213.1

[M-H]-

392.16157

205.9

[M+NH4]+

411.20267

212.4

[M+K]+

432.13201

205.5

[M+H-H2O]+

376.16611

194.7

[M+HCOO]-

438.16705

208.7

[M+CH3COO]-

452.18270

209.5

[M+Na-2H]-

414.14352

199.6

[M]+

393.16830

206.4

[M]-

393.16940

206.4

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

Epoxyfumitremorgin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe