PubChemLite - Fumitremorgin c (C22H25N3O3)

Structural Information

Molecular Formula

SMILES

CC(=C[C@H]1C2=C(C[C@@H]3N1C(=O)[C@@H]4CCCN4C3=O)C5=C(N2)C=C(C=C5)OC)C

InChI

InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18-,19-/m0/s1

InChIKey

DBEYVIGIPJSTOR-FHWLQOOXSA-N

Compound name

(1S,12S,15S)-7-methoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-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]+	380.19688	193.7
[M+Na]+	402.17882	204.7
[M+NH4]+	397.22342	200.6
[M+K]+	418.15276	201.7
[M-H]-	378.18232	193.9
[M+Na-2H]-	400.16427	191.7
[M]+	379.18905	195.0
[M]-	379.19015	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.19688

193.7

[M+Na]+

402.17882

204.7

[M+NH4]+

397.22342

200.6

[M+K]+

418.15276

201.7

[M-H]-

378.18232

193.9

[M+Na-2H]-

400.16427

191.7

[M]+

379.18905

195.0

[M]-

379.19015

195.0

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

Fumitremorgin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe