PubChemLite - 172985-25-0 (C23H25BrN2O3)

Structural Information

Molecular Formula

SMILES

CCCCC1=NC2=C(C3=C1COC(C3)(C)C)C(=C(O2)C(=O)C4=CC=C(C=C4)Br)N

InChI

InChI=1S/C23H25BrN2O3/c1-4-5-6-17-16-12-28-23(2,3)11-15(16)18-19(25)21(29-22(18)26-17)20(27)13-7-9-14(24)10-8-13/h7-10H,4-6,11-12,25H2,1-3H3

InChIKey

UWYWTQIILHOQQB-UHFFFAOYSA-N

Compound name

(3-amino-8-butyl-12,12-dimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-bromophenyl)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]+	457.11214	207.7
[M+Na]+	479.09408	219.2
[M-H]-	455.09758	218.2
[M+NH4]+	474.13868	222.0
[M+K]+	495.06802	208.8
[M+H-H2O]+	439.10212	205.5
[M+HCOO]-	501.10306	222.0
[M+CH3COO]-	515.11871	218.9
[M+Na-2H]-	477.07953	209.6
[M]+	456.10431	230.5
[M]-	456.10541	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.11214

207.7

[M+Na]+

479.09408

219.2

[M-H]-

455.09758

218.2

[M+NH4]+

474.13868

222.0

[M+K]+

495.06802

208.8

[M+H-H2O]+

439.10212

205.5

[M+HCOO]-

501.10306

222.0

[M+CH3COO]-

515.11871

218.9

[M+Na-2H]-

477.07953

209.6

[M]+

456.10431

230.5

[M]-

456.10541

230.5

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

172985-25-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe