PubChemLite - Cyclazosin (C23H27N5O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN([C@@H]4[C@H]3CCCC4)C(=O)C5=CC=CO5)N)OC

InChI

InChI=1S/C23H27N5O4/c1-30-19-12-14-15(13-20(19)31-2)25-23(26-21(14)24)28-10-9-27(16-6-3-4-7-17(16)28)22(29)18-8-5-11-32-18/h5,8,11-13,16-17H,3-4,6-7,9-10H2,1-2H3,(H2,24,25,26)/t16-,17+/m0/s1

InChIKey

XBRXTUGRUXGBPX-DLBZAZTESA-N

Compound name

[(4aR,8aS)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone

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]+	438.21358	206.4
[M+Na]+	460.19552	212.5
[M-H]-	436.19902	212.5
[M+NH4]+	455.24012	211.5
[M+K]+	476.16946	208.0
[M+H-H2O]+	420.20356	193.9
[M+HCOO]-	482.20450	216.9
[M+CH3COO]-	496.22015	213.1
[M+Na-2H]-	458.18097	205.5
[M]+	437.20575	205.9
[M]-	437.20685	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.21358

206.4

[M+Na]+

460.19552

212.5

[M-H]-

436.19902

212.5

[M+NH4]+

455.24012

211.5

[M+K]+

476.16946

208.0

[M+H-H2O]+

420.20356

193.9

[M+HCOO]-

482.20450

216.9

[M+CH3COO]-

496.22015

213.1

[M+Na-2H]-

458.18097

205.5

[M]+

437.20575

205.9

[M]-

437.20685

205.9

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

Cyclazosin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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