PubChemLite - 154186-65-9 (C24H23N3O4)

Structural Information

Molecular Formula

SMILES

CC1(C(C(C2=C(O1)C=CC(=C2)C#N)OC3=NN(C(=O)C4C3C4)CC5=CC=CC=C5)O)C

InChI

InChI=1S/C24H23N3O4/c1-24(2)21(28)20(18-10-15(12-25)8-9-19(18)31-24)30-22-16-11-17(16)23(29)27(26-22)13-14-6-4-3-5-7-14/h3-10,16-17,20-21,28H,11,13H2,1-2H3

InChIKey

ALQJCWHPEUIFBY-UHFFFAOYSA-N

Compound name

4-[(4-benzyl-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)oxy]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

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]+	418.17613	202.2
[M+Na]+	440.15807	218.9
[M-H]-	416.16157	209.7
[M+NH4]+	435.20267	208.2
[M+K]+	456.13201	207.6
[M+H-H2O]+	400.16611	188.8
[M+HCOO]-	462.16705	212.7
[M+CH3COO]-	476.18270	210.4
[M+Na-2H]-	438.14352	205.1
[M]+	417.16830	202.4
[M]-	417.16940	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.17613

202.2

[M+Na]+

440.15807

218.9

[M-H]-

416.16157

209.7

[M+NH4]+

435.20267

208.2

[M+K]+

456.13201

207.6

[M+H-H2O]+

400.16611

188.8

[M+HCOO]-

462.16705

212.7

[M+CH3COO]-

476.18270

210.4

[M+Na-2H]-

438.14352

205.1

[M]+

417.16830

202.4

[M]-

417.16940

202.4

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

154186-65-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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