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]+	389.149576	192.1
[M+Na]+	411.131518	202.3
[M-H]-	387.135024	205.3
[M+NH4]+	406.176123	205.2
[M+K]+	427.105458	200.4
[M+H-H2O]+	371.139560	184.8
[M+HCOO]-	433.140501	210.3
[M+CH3COO]-	447.156151	203.7
[M+Na-2H]-	409.116966	193.9
[M]+	388.14175142	197.0
[M]-	388.14284858	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.149576

192.1

[M+Na]+

411.131518

202.3

[M-H]-

387.135024

205.3

[M+NH4]+

406.176123

205.2

[M+K]+

427.105458

200.4

[M+H-H2O]+

371.139560

184.8

[M+HCOO]-

433.140501

210.3

[M+CH3COO]-

447.156151

203.7

[M+Na-2H]-

409.116966

193.9

[M]+

388.14175142

197.0

[M]-

388.14284858

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