PubChemLite - Chembl371594 (C26H31N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H31N3O5/c1-3-4-15-27-25(32)23(19-13-9-6-10-14-19)29-21(17-22(29)30)24(31)28-20(26(33)34-2)16-18-11-7-5-8-12-18/h5-14,20-21,23H,3-4,15-17H2,1-2H3,(H,27,32)(H,28,31)

InChIKey

PSIRPKZLHLWRBQ-UHFFFAOYSA-N

Compound name

methyl 2-[[1-[2-(butylamino)-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	220.2
[M+Na]+	488.21560	217.6
[M-H]-	464.21910	225.8
[M+NH4]+	483.26020	218.2
[M+K]+	504.18954	219.0
[M+H-H2O]+	448.22364	202.0
[M+HCOO]-	510.22458	235.2
[M+CH3COO]-	524.24023	242.4
[M+Na-2H]-	486.20105	214.6
[M]+	465.22583	229.0
[M]-	465.22693	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.23366

220.2

[M+Na]+

488.21560

217.6

[M-H]-

464.21910

225.8

[M+NH4]+

483.26020

218.2

[M+K]+

504.18954

219.0

[M+H-H2O]+

448.22364

202.0

[M+HCOO]-

510.22458

235.2

[M+CH3COO]-

524.24023

242.4

[M+Na-2H]-

486.20105

214.6

[M]+

465.22583

229.0

[M]-

465.22693

229.0

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

Chembl371594

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe