PubChemLite - Chembl44129 (C31H33FN4O7)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)F)N2C=CC=C(C2=O)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C31H33FN4O7/c1-2-42-28(38)17-15-24(14-16-27(33)37)34-29(39)26(19-21-10-12-23(32)13-11-21)36-18-6-9-25(30(36)40)35-31(41)43-20-22-7-4-3-5-8-22/h3-13,15,17-18,24,26H,2,14,16,19-20H2,1H3,(H2,33,37)(H,34,39)(H,35,41)/b17-15+/t24-,26-/m0/s1

InChIKey

LFISDUDYQBWOKG-FIWUVGJJSA-N

Compound name

ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)pyridin-1-yl]propanoyl]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]+	593.24062	240.6
[M+Na]+	615.22256	239.4
[M-H]-	591.22606	245.5
[M+NH4]+	610.26716	239.1
[M+K]+	631.19650	236.8
[M+H-H2O]+	575.23060	226.9
[M+HCOO]-	637.23154	256.7
[M+CH3COO]-	651.24719	264.8
[M+Na-2H]-	613.20801	234.9
[M]+	592.23279	241.8
[M]-	592.23389	241.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.24062

240.6

[M+Na]+

615.22256

239.4

[M-H]-

591.22606

245.5

[M+NH4]+

610.26716

239.1

[M+K]+

631.19650

236.8

[M+H-H2O]+

575.23060

226.9

[M+HCOO]-

637.23154

256.7

[M+CH3COO]-

651.24719

264.8

[M+Na-2H]-

613.20801

234.9

[M]+

592.23279

241.8

[M]-

592.23389

241.8

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

Chembl44129

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe