PubChemLite - 1105658-32-9 (C25H24N4O2)

Structural Information

Molecular Formula

SMILES

CN1CCOC2=C1C=CC(=C2)C3=NC=C4CCC5=C(C4=C3)NC6=C5C(=O)NCC67CC7

InChI

InChI=1S/C25H24N4O2/c1-29-8-9-31-20-10-14(3-5-19(20)29)18-11-17-15(12-26-18)2-4-16-21-23(28-22(16)17)25(6-7-25)13-27-24(21)30/h3,5,10-12,28H,2,4,6-9,13H2,1H3,(H,27,30)

InChIKey

HYWDWAXZNWIOQW-UHFFFAOYSA-N

Compound name

4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one

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]+	413.19718	209.5
[M+Na]+	435.17912	219.2
[M-H]-	411.18262	213.4
[M+NH4]+	430.22372	214.6
[M+K]+	451.15306	210.1
[M+H-H2O]+	395.18716	197.5
[M+HCOO]-	457.18810	213.0
[M+CH3COO]-	471.20375	214.7
[M+Na-2H]-	433.16457	209.3
[M]+	412.18935	205.9
[M]-	412.19045	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.19718

209.5

[M+Na]+

435.17912

219.2

[M-H]-

411.18262

213.4

[M+NH4]+

430.22372

214.6

[M+K]+

451.15306

210.1

[M+H-H2O]+

395.18716

197.5

[M+HCOO]-

457.18810

213.0

[M+CH3COO]-

471.20375

214.7

[M+Na-2H]-

433.16457

209.3

[M]+

412.18935

205.9

[M]-

412.19045

205.9

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

1105658-32-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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