PubChemLite - Chembl295096 (C25H30N4O6)

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)C

InChI

InChI=1S/C25H30N4O6/c1-3-35-23(32)14-12-19(11-13-22(26)31)28-24(33)21(16-18-8-5-4-6-9-18)29-15-7-10-20(25(29)34)27-17(2)30/h4-10,12,14-15,19,21H,3,11,13,16H2,1-2H3,(H2,26,31)(H,27,30)(H,28,33)/b14-12+/t19-,21-/m0/s1

InChIKey

RPECBPLEENPLHX-FKGBQFQVSA-N

Compound name

ethyl (E,4S)-4-[[(2S)-2-(3-acetamido-2-oxopyridin-1-yl)-3-phenylpropanoyl]amino]-7-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]+	483.22380	216.1
[M+Na]+	505.20574	216.2
[M-H]-	481.20924	219.7
[M+NH4]+	500.25034	219.8
[M+K]+	521.17968	214.1
[M+H-H2O]+	465.21378	205.2
[M+HCOO]-	527.21472	234.2
[M+CH3COO]-	541.23037	245.9
[M+Na-2H]-	503.19119	211.4
[M]+	482.21597	217.4
[M]-	482.21707	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.22380

216.1

[M+Na]+

505.20574

216.2

[M-H]-

481.20924

219.7

[M+NH4]+

500.25034

219.8

[M+K]+

521.17968

214.1

[M+H-H2O]+

465.21378

205.2

[M+HCOO]-

527.21472

234.2

[M+CH3COO]-

541.23037

245.9

[M+Na-2H]-

503.19119

211.4

[M]+

482.21597

217.4

[M]-

482.21707

217.4

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

Chembl295096

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe