PubChemLite - 172985-26-1 (C23H25ClN2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H25ClN2O3/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

GCKMQWYWZHTUFE-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-chlorophenyl)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]+	413.16264	202.8
[M+Na]+	435.14458	213.3
[M-H]-	411.14808	211.2
[M+NH4]+	430.18918	216.0
[M+K]+	451.11852	208.5
[M+H-H2O]+	395.15262	194.8
[M+HCOO]-	457.15356	214.9
[M+CH3COO]-	471.16921	212.9
[M+Na-2H]-	433.13003	203.7
[M]+	412.15481	209.8
[M]-	412.15591	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.16264

202.8

[M+Na]+

435.14458

213.3

[M-H]-

411.14808

211.2

[M+NH4]+

430.18918

216.0

[M+K]+

451.11852

208.5

[M+H-H2O]+

395.15262

194.8

[M+HCOO]-

457.15356

214.9

[M+CH3COO]-

471.16921

212.9

[M+Na-2H]-

433.13003

203.7

[M]+

412.15481

209.8

[M]-

412.15591

209.8

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

172985-26-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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