PubChemLite - 144401-01-4 (C28H28N2O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1(CC(N(C2=CC=CC=C2N1)C(=O)/C=C/C3=CC=CC=C3)C4=CC=CC=C4)C

InChI

InChI=1S/C28H28N2O3/c1-3-33-27(32)28(2)20-25(22-14-8-5-9-15-22)30(24-17-11-10-16-23(24)29-28)26(31)19-18-21-12-6-4-7-13-21/h4-19,25,29H,3,20H2,1-2H3/b19-18+

InChIKey

QBKZGEPHBARBRF-VHEBQXMUSA-N

Compound name

ethyl 2-methyl-4-phenyl-5-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-1,5-benzodiazepine-2-carboxylate

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]+	441.21728	211.8
[M+Na]+	463.19922	215.5
[M-H]-	439.20272	218.2
[M+NH4]+	458.24382	219.2
[M+K]+	479.17316	213.0
[M+H-H2O]+	423.20726	200.9
[M+HCOO]-	485.20820	224.1
[M+CH3COO]-	499.22385	217.8
[M+Na-2H]-	461.18467	211.7
[M]+	440.20945	207.0
[M]-	440.21055	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.21728

211.8

[M+Na]+

463.19922

215.5

[M-H]-

439.20272

218.2

[M+NH4]+

458.24382

219.2

[M+K]+

479.17316

213.0

[M+H-H2O]+

423.20726

200.9

[M+HCOO]-

485.20820

224.1

[M+CH3COO]-

499.22385

217.8

[M+Na-2H]-

461.18467

211.7

[M]+

440.20945

207.0

[M]-

440.21055

207.0

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

144401-01-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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