PubChemLite - Schembl7714980 (C28H31N5O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC=C(N2)C3=CC=NC=C3

InChI

InChI=1S/C28H31N5O5/c1-2-38-26(35)13-9-21(8-12-25(29)34)31-28(37)24(18-19-6-4-3-5-7-19)33-27(36)23-11-10-22(32-23)20-14-16-30-17-15-20/h3-7,9-11,13-17,21,24,32H,2,8,12,18H2,1H3,(H2,29,34)(H,31,37)(H,33,36)/b13-9+/t21-,24-/m0/s1

InChIKey

WPKXXZNVMHWHQE-RNTQFXGHSA-N

Compound name

ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[(5-pyridin-4-yl-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]hept-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]+	518.23982	223.2
[M+Na]+	540.22176	220.9
[M-H]-	516.22526	227.4
[M+NH4]+	535.26636	224.5
[M+K]+	556.19570	217.3
[M+H-H2O]+	500.22980	211.4
[M+HCOO]-	562.23074	239.2
[M+CH3COO]-	576.24639	247.9
[M+Na-2H]-	538.20721	218.3
[M]+	517.23199	221.3
[M]-	517.23309	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.23982

223.2

[M+Na]+

540.22176

220.9

[M-H]-

516.22526

227.4

[M+NH4]+

535.26636

224.5

[M+K]+

556.19570

217.3

[M+H-H2O]+

500.22980

211.4

[M+HCOO]-

562.23074

239.2

[M+CH3COO]-

576.24639

247.9

[M+Na-2H]-

538.20721

218.3

[M]+

517.23199

221.3

[M]-

517.23309

221.3

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

Schembl7714980

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe