PubChemLite - 142860-99-9 (C28H38N4O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCCC1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=CC=CC=C42

InChI

InChI=1S/C28H38N4O2/c1-3-30(4-2)18-10-9-11-22-16-19-31(20-17-22)21-27(33)32-25-14-7-5-12-23(25)28(34)29-24-13-6-8-15-26(24)32/h5-8,12-15,22H,3-4,9-11,16-21H2,1-2H3,(H,29,34)

InChIKey

SRLMLQNXERJQPS-UHFFFAOYSA-N

Compound name

11-[2-[4-[4-(diethylamino)butyl]piperidin-1-yl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-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]+	463.30675	217.0
[M+Na]+	485.28869	218.2
[M-H]-	461.29219	220.2
[M+NH4]+	480.33329	222.1
[M+K]+	501.26263	216.0
[M+H-H2O]+	445.29673	204.8
[M+HCOO]-	507.29767	225.9
[M+CH3COO]-	521.31332	239.8
[M+Na-2H]-	483.27414	215.4
[M]+	462.29892	212.1
[M]-	462.30002	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.30675

217.0

[M+Na]+

485.28869

218.2

[M-H]-

461.29219

220.2

[M+NH4]+

480.33329

222.1

[M+K]+

501.26263

216.0

[M+H-H2O]+

445.29673

204.8

[M+HCOO]-

507.29767

225.9

[M+CH3COO]-

521.31332

239.8

[M+Na-2H]-

483.27414

215.4

[M]+

462.29892

212.1

[M]-

462.30002

212.1

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

142860-99-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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