PubChemLite - Demethoxyfumitremorgin c (C21H23N3O2)

Structural Information

Molecular Formula

SMILES

CC(=C[C@H]1C2=C(C[C@@H]3N1C(=O)[C@@H]4CCCN4C3=O)C5=CC=CC=C5N2)C

InChI

InChI=1S/C21H23N3O2/c1-12(2)10-17-19-14(13-6-3-4-7-15(13)22-19)11-18-20(25)23-9-5-8-16(23)21(26)24(17)18/h3-4,6-7,10,16-18,22H,5,8-9,11H2,1-2H3/t16-,17-,18-/m0/s1

InChIKey

LQXCSIKDOISJTI-BZSNNMDCSA-N

Compound name

(1S,12S,15S)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-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]+	350.18630	186.1
[M+Na]+	372.16824	197.4
[M+NH4]+	367.21284	193.7
[M+K]+	388.14218	194.0
[M-H]-	348.17174	186.7
[M+Na-2H]-	370.15369	184.9
[M]+	349.17847	187.6
[M]-	349.17957	187.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.18630

186.1

[M+Na]+

372.16824

197.4

[M+NH4]+

367.21284

193.7

[M+K]+

388.14218

194.0

[M-H]-

348.17174

186.7

[M+Na-2H]-

370.15369

184.9

[M]+

349.17847

187.6

[M]-

349.17957

187.6

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

Demethoxyfumitremorgin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe