PubChemLite - Asperlicin c (C25H18N4O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CN2)C[C@H]3C4=NC5=CC=CC=C5C(=O)N4C6=CC=CC=C6C(=O)N3

InChI

InChI=1S/C25H18N4O2/c30-24-18-9-3-6-12-22(18)29-23(27-20-11-5-2-8-17(20)25(29)31)21(28-24)13-15-14-26-19-10-4-1-7-16(15)19/h1-12,14,21,26H,13H2,(H,28,30)/t21-/m0/s1

InChIKey

BUTFEAMXSRJHIM-NRFANRHFSA-N

Compound name

(7S)-7-(1H-indol-3-ylmethyl)-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-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]+	407.15025	202.3
[M+Na]+	429.13219	213.9
[M-H]-	405.13569	207.8
[M+NH4]+	424.17679	211.8
[M+K]+	445.10613	206.9
[M+H-H2O]+	389.14023	191.9
[M+HCOO]-	451.14117	214.5
[M+CH3COO]-	465.15682	210.3
[M+Na-2H]-	427.11764	206.7
[M]+	406.14242	200.2
[M]-	406.14352	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.15025

202.3

[M+Na]+

429.13219

213.9

[M-H]-

405.13569

207.8

[M+NH4]+

424.17679

211.8

[M+K]+

445.10613

206.9

[M+H-H2O]+

389.14023

191.9

[M+HCOO]-

451.14117

214.5

[M+CH3COO]-

465.15682

210.3

[M+Na-2H]-

427.11764

206.7

[M]+

406.14242

200.2

[M]-

406.14352

200.2

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

Asperlicin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe