PubChemLite - Schembl7706493 (C29H30Cl2N4O5)

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=C(C(=CC=C3)Cl)Cl

InChI

InChI=1S/C29H30Cl2N4O5/c1-2-40-26(37)16-12-19(11-15-25(32)36)33-29(39)24(17-18-7-4-3-5-8-18)35-28(38)23-14-13-22(34-23)20-9-6-10-21(30)27(20)31/h3-10,12-14,16,19,24,34H,2,11,15,17H2,1H3,(H2,32,36)(H,33,39)(H,35,38)/b16-12+/t19-,24-/m0/s1

InChIKey

PJPFQARJINUZRK-HHBRWYEUSA-N

Compound name

ethyl (E,4S)-7-amino-4-[[(2S)-2-[[5-(2,3-dichlorophenyl)-1H-pyrrole-2-carbonyl]amino]-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]+	585.16658	237.4
[M+Na]+	607.14852	238.1
[M-H]-	583.15202	242.9
[M+NH4]+	602.19312	240.0
[M+K]+	623.12246	232.1
[M+H-H2O]+	567.15656	228.6
[M+HCOO]-	629.15750	245.5
[M+CH3COO]-	643.17315	257.1
[M+Na-2H]-	605.13397	229.4
[M]+	584.15875	240.9
[M]-	584.15985	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.16658

237.4

[M+Na]+

607.14852

238.1

[M-H]-

583.15202

242.9

[M+NH4]+

602.19312

240.0

[M+K]+

623.12246

232.1

[M+H-H2O]+

567.15656

228.6

[M+HCOO]-

629.15750

245.5

[M+CH3COO]-

643.17315

257.1

[M+Na-2H]-

605.13397

229.4

[M]+

584.15875

240.9

[M]-

584.15985

240.9

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

Schembl7706493

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe