PubChemLite - Chembl371518 (C26H31N3O5)

Structural Information

Molecular Formula

SMILES

CC(C)CNC(=O)C(C1=CC=CC=C1)N2C(CC2=O)C(=O)NC(CC3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C26H31N3O5/c1-17(2)16-27-25(32)23(19-12-8-5-9-13-19)29-21(15-22(29)30)24(31)28-20(26(33)34-3)14-18-10-6-4-7-11-18/h4-13,17,20-21,23H,14-16H2,1-3H3,(H,27,32)(H,28,31)

InChIKey

DKRURVICFIISLG-UHFFFAOYSA-N

Compound name

methyl 2-[[1-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate

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]+	466.23366	221.3
[M+Na]+	488.21560	218.4
[M-H]-	464.21910	227.0
[M+NH4]+	483.26020	219.2
[M+K]+	504.18954	220.5
[M+H-H2O]+	448.22364	203.3
[M+HCOO]-	510.22458	235.3
[M+CH3COO]-	524.24023	243.3
[M+Na-2H]-	486.20105	214.5
[M]+	465.22583	229.5
[M]-	465.22693	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.23366

221.3

[M+Na]+

488.21560

218.4

[M-H]-

464.21910

227.0

[M+NH4]+

483.26020

219.2

[M+K]+

504.18954

220.5

[M+H-H2O]+

448.22364

203.3

[M+HCOO]-

510.22458

235.3

[M+CH3COO]-

524.24023

243.3

[M+Na-2H]-

486.20105

214.5

[M]+

465.22583

229.5

[M]-

465.22693

229.5

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

Chembl371518

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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