PubChemLite - 172985-27-2 (C23H20N2O4)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(CO1)C(=NC3=C2C(=C(O3)C(=O)C4=CC=CC=C4)N)C5=CC=CO5)C

InChI

InChI=1S/C23H20N2O4/c1-23(2)11-14-15(12-28-23)19(16-9-6-10-27-16)25-22-17(14)18(24)21(29-22)20(26)13-7-4-3-5-8-13/h3-10H,11-12,24H2,1-2H3

InChIKey

ATLXWYXNDMYMGL-UHFFFAOYSA-N

Compound name

[3-amino-8-(furan-2-yl)-12,12-dimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl]-phenylmethanone

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]+	389.14958	192.1
[M+Na]+	411.13152	202.3
[M-H]-	387.13502	205.3
[M+NH4]+	406.17612	205.2
[M+K]+	427.10546	200.4
[M+H-H2O]+	371.13956	184.8
[M+HCOO]-	433.14050	210.3
[M+CH3COO]-	447.15615	203.7
[M+Na-2H]-	409.11697	193.9
[M]+	388.14175	197.0
[M]-	388.14285	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.14958

192.1

[M+Na]+

411.13152

202.3

[M-H]-

387.13502

205.3

[M+NH4]+

406.17612

205.2

[M+K]+

427.10546

200.4

[M+H-H2O]+

371.13956

184.8

[M+HCOO]-

433.14050

210.3

[M+CH3COO]-

447.15615

203.7

[M+Na-2H]-

409.11697

193.9

[M]+

388.14175

197.0

[M]-

388.14285

197.0

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

172985-27-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe