PubChemLite - Schembl6611040 (C32H44N4O4)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)[C@@H](NC(=O)C12CCN(CC2)CCC3=CC=CC=C3)CCCCNC(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C32H44N4O4/c1-2-3-21-36-29(37)28(16-10-11-20-33-31(39)40-25-27-14-8-5-9-15-27)34-30(38)32(36)18-23-35(24-19-32)22-17-26-12-6-4-7-13-26/h4-9,12-15,28H,2-3,10-11,16-25H2,1H3,(H,33,39)(H,34,38)/t28-/m0/s1

InChIKey

LILRDAJXMFEENN-NDEPHWFRSA-N

Compound name

benzyl N-[4-[(3S)-1-butyl-2,5-dioxo-9-(2-phenylethyl)-1,4,9-triazaspiro[5.5]undecan-3-yl]butyl]carbamate

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]+	549.34352	238.1
[M+Na]+	571.32546	236.8
[M-H]-	547.32896	240.9
[M+NH4]+	566.37006	238.5
[M+K]+	587.29940	229.6
[M+H-H2O]+	531.33350	223.4
[M+HCOO]-	593.33444	245.6
[M+CH3COO]-	607.35009	250.3
[M+Na-2H]-	569.31091	234.3
[M]+	548.33569	233.4
[M]-	548.33679	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.34352

238.1

[M+Na]+

571.32546

236.8

[M-H]-

547.32896

240.9

[M+NH4]+

566.37006

238.5

[M+K]+

587.29940

229.6

[M+H-H2O]+

531.33350

223.4

[M+HCOO]-

593.33444

245.6

[M+CH3COO]-

607.35009

250.3

[M+Na-2H]-

569.31091

234.3

[M]+

548.33569

233.4

[M]-

548.33679

233.4

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

Schembl6611040

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe