PubChemLite - Chembl44567 (C28H31N5O7)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)N2C=CC=C(C2=O)NC(=O)C3=NOC(=C3)C

InChI

InChI=1S/C28H31N5O7/c1-3-39-25(35)14-12-20(11-13-24(29)34)30-27(37)23(17-19-8-5-4-6-9-19)33-15-7-10-21(28(33)38)31-26(36)22-16-18(2)40-32-22/h4-10,12,14-16,20,23H,3,11,13,17H2,1-2H3,(H2,29,34)(H,30,37)(H,31,36)/b14-12+/t20-,23-/m0/s1

InChIKey

HKJMCGWFMMWZMS-YIGWSHRMSA-N

Compound name

ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

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]+	550.22963	232.1
[M+Na]+	572.21157	231.9
[M-H]-	548.21507	239.0
[M+NH4]+	567.25617	231.8
[M+K]+	588.18551	230.9
[M+H-H2O]+	532.21961	220.2
[M+HCOO]-	594.22055	249.0
[M+CH3COO]-	608.23620	257.2
[M+Na-2H]-	570.19702	226.8
[M]+	549.22180	235.4
[M]-	549.22290	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.22963

232.1

[M+Na]+

572.21157

231.9

[M-H]-

548.21507

239.0

[M+NH4]+

567.25617

231.8

[M+K]+

588.18551

230.9

[M+H-H2O]+

532.21961

220.2

[M+HCOO]-

594.22055

249.0

[M+CH3COO]-

608.23620

257.2

[M+Na-2H]-

570.19702

226.8

[M]+

549.22180

235.4

[M]-

549.22290

235.4

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

Chembl44567

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe