PubChemLite - 172985-30-7 (C25H22N2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H22N2O3/c1-25(2)13-17-18(14-29-25)21(15-9-5-3-6-10-15)27-24-19(17)20(26)23(30-24)22(28)16-11-7-4-8-12-16/h3-12H,13-14,26H2,1-2H3

InChIKey

LAUASMWZTJVXSW-UHFFFAOYSA-N

Compound name

(3-amino-12,12-dimethyl-8-phenyl-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]+	399.17034	198.3
[M+Na]+	421.15228	207.6
[M-H]-	397.15578	210.0
[M+NH4]+	416.19688	210.2
[M+K]+	437.12622	203.6
[M+H-H2O]+	381.16032	188.0
[M+HCOO]-	443.16126	215.5
[M+CH3COO]-	457.17691	208.5
[M+Na-2H]-	419.13773	201.2
[M]+	398.16251	200.5
[M]-	398.16361	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.17034

198.3

[M+Na]+

421.15228

207.6

[M-H]-

397.15578

210.0

[M+NH4]+

416.19688

210.2

[M+K]+

437.12622

203.6

[M+H-H2O]+

381.16032

188.0

[M+HCOO]-

443.16126

215.5

[M+CH3COO]-

457.17691

208.5

[M+Na-2H]-

419.13773

201.2

[M]+

398.16251

200.5

[M]-

398.16361

200.5

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

172985-30-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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