PubChemLite - Aq-ra 741 (C27H37N5O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCCC1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4

InChI

InChI=1S/C27H37N5O2/c1-3-30(4-2)17-8-7-10-21-14-18-31(19-15-21)20-25(33)32-24-13-6-5-11-22(24)27(34)29-23-12-9-16-28-26(23)32/h5-6,9,11-13,16,21H,3-4,7-8,10,14-15,17-20H2,1-2H3,(H,29,34)

InChIKey

BCUGCHZRMKTPMU-UHFFFAOYSA-N

Compound name

11-[2-[4-[4-(diethylamino)butyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-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]+	464.30202	217.1
[M+Na]+	486.28396	219.0
[M-H]-	462.28746	219.3
[M+NH4]+	481.32856	220.9
[M+K]+	502.25790	216.6
[M+H-H2O]+	446.29200	203.7
[M+HCOO]-	508.29294	225.1
[M+CH3COO]-	522.30859	221.0
[M+Na-2H]-	484.26941	216.1
[M]+	463.29419	212.4
[M]-	463.29529	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.30202

217.1

[M+Na]+

486.28396

219.0

[M-H]-

462.28746

219.3

[M+NH4]+

481.32856

220.9

[M+K]+

502.25790

216.6

[M+H-H2O]+

446.29200

203.7

[M+HCOO]-

508.29294

225.1

[M+CH3COO]-

522.30859

221.0

[M+Na-2H]-

484.26941

216.1

[M]+

463.29419

212.4

[M]-

463.29529

212.4

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

Aq-ra 741

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe