Ccg-48811 (C25H27N3O5)

Structural Information

Molecular Formula

SMILES

COC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C3CCCN3C(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C25H27N3O5/c1-32-24(30)21(14-18-15-26-20-11-6-5-10-19(18)20)27-23(29)22-12-7-13-28(22)25(31)33-16-17-8-3-2-4-9-17/h2-6,8-11,15,21-22,26H,7,12-14,16H2,1H3,(H,27,29)

InChIKey

ZOHDHRBXTKVWCS-UHFFFAOYSA-N

Compound name

benzyl 2-[[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

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]+	450.202346	205.9
[M+Na]+	472.184288	207.8
[M-H]-	448.187794	212.5
[M+NH4]+	467.228893	214.4
[M+K]+	488.158228	204.4
[M+H-H2O]+	432.192330	196.2
[M+HCOO]-	494.193271	222.1
[M+CH3COO]-	508.208921	227.9
[M+Na-2H]-	470.169736	202.2
[M]+	449.19452142	206.6
[M]-	449.19561858	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.202346

205.9

[M+Na]+

472.184288

207.8

[M-H]-

448.187794

212.5

[M+NH4]+

467.228893

214.4

[M+K]+

488.158228

204.4

[M+H-H2O]+

432.192330

196.2

[M+HCOO]-

494.193271

222.1

[M+CH3COO]-

508.208921

227.9

[M+Na-2H]-

470.169736

202.2

[M]+

449.19452142

206.6

[M]-

449.19561858

206.6

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

Ccg-48811

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe