PubChemLite - 1,4-benzodiazepine-2,5-dione antagonist, 23 (C30H26Cl2N2O4)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CC=C(C=C1)Cl)N2[C@H](C(=O)N(C3=C(C2=O)C=C(C=C3)C#C)CCCCC(=O)O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C30H26Cl2N2O4/c1-3-20-7-16-26-25(18-20)29(37)34(19(2)21-8-12-23(31)13-9-21)28(22-10-14-24(32)15-11-22)30(38)33(26)17-5-4-6-27(35)36/h1,7-16,18-19,28H,4-6,17H2,2H3,(H,35,36)/t19-,28+/m1/s1

InChIKey

WRGLVOHNHGTKTI-GDJIYFAZSA-N

Compound name

5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-ethynyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid

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]+	549.13423	225.3
[M+Na]+	571.11617	236.2
[M-H]-	547.11967	228.6
[M+NH4]+	566.16077	228.6
[M+K]+	587.09011	229.8
[M+H-H2O]+	531.12421	209.9
[M+HCOO]-	593.12515	224.9
[M+CH3COO]-	607.14080	229.6
[M+Na-2H]-	569.10162	219.2
[M]+	548.12640	222.0
[M]-	548.12750	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.13423

225.3

[M+Na]+

571.11617

236.2

[M-H]-

547.11967

228.6

[M+NH4]+

566.16077

228.6

[M+K]+

587.09011

229.8

[M+H-H2O]+

531.12421

209.9

[M+HCOO]-

593.12515

224.9

[M+CH3COO]-

607.14080

229.6

[M+Na-2H]-

569.10162

219.2

[M]+

548.12640

222.0

[M]-

548.12750

222.0

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

1,4-benzodiazepine-2,5-dione antagonist, 23

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe