PubChemLite - Nsc647772 (C25H39ClN4O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCCC1CCN(CC1)CC(=O)N2C(CC(=O)NC3=C2C=C(C=C3)Cl)C

InChI

InChI=1S/C25H39ClN4O2/c1-4-28(5-2)13-7-6-8-20-11-14-29(15-12-20)18-25(32)30-19(3)16-24(31)27-22-10-9-21(26)17-23(22)30/h9-10,17,19-20H,4-8,11-16,18H2,1-3H3,(H,27,31)

InChIKey

CIPZVIFEBZVKQB-UHFFFAOYSA-N

Compound name

7-chloro-5-[2-[4-[4-(diethylamino)butyl]piperidin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-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]+	463.28343	214.1
[M+Na]+	485.26537	216.5
[M-H]-	461.26887	216.4
[M+NH4]+	480.30997	219.8
[M+K]+	501.23931	214.8
[M+H-H2O]+	445.27341	202.2
[M+HCOO]-	507.27435	218.9
[M+CH3COO]-	521.29000	238.4
[M+Na-2H]-	483.25082	209.2
[M]+	462.27560	210.7
[M]-	462.27670	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.28343

214.1

[M+Na]+

485.26537

216.5

[M-H]-

461.26887

216.4

[M+NH4]+

480.30997

219.8

[M+K]+

501.23931

214.8

[M+H-H2O]+

445.27341

202.2

[M+HCOO]-

507.27435

218.9

[M+CH3COO]-

521.29000

238.4

[M+Na-2H]-

483.25082

209.2

[M]+

462.27560

210.7

[M]-

462.27670

210.7

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

Nsc647772

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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