PubChemLite - 83737-42-2 (C27H28ClN3O3)

Structural Information

Molecular Formula

SMILES

CN1C(CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3)CNC(=O)CC4=CC(=C(C=C4)OC)OC

InChI

InChI=1S/C27H28ClN3O3/c1-31-21(16-29-26(32)14-18-9-12-24(33-2)25(13-18)34-3)17-30-27(19-7-5-4-6-8-19)22-15-20(28)10-11-23(22)31/h4-13,15,21H,14,16-17H2,1-3H3,(H,29,32)

InChIKey

QXLZZSJAJQQFRU-UHFFFAOYSA-N

Compound name

N-[(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-2-(3,4-dimethoxyphenyl)acetamide

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]+	478.18920	218.5
[M+Na]+	500.17114	225.7
[M-H]-	476.17464	227.0
[M+NH4]+	495.21574	225.0
[M+K]+	516.14508	224.4
[M+H-H2O]+	460.17918	207.0
[M+HCOO]-	522.18012	231.3
[M+CH3COO]-	536.19577	225.8
[M+Na-2H]-	498.15659	218.6
[M]+	477.18137	221.2
[M]-	477.18247	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.18920

218.5

[M+Na]+

500.17114

225.7

[M-H]-

476.17464

227.0

[M+NH4]+

495.21574

225.0

[M+K]+

516.14508

224.4

[M+H-H2O]+

460.17918

207.0

[M+HCOO]-

522.18012

231.3

[M+CH3COO]-

536.19577

225.8

[M+Na-2H]-

498.15659

218.6

[M]+

477.18137

221.2

[M]-

477.18247

221.2

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

83737-42-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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