PubChemLite - Morphiceptin (C28H35N5O5)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N4CCC[C@H]4C(=O)N

InChI

InChI=1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/t21-,22-,23-,24-/m0/s1

InChIKey

LSQXZIUREIDSHZ-ZJZGAYNASA-N

Compound name

(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

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]+	522.27108	220.1
[M+Na]+	544.25302	216.2
[M-H]-	520.25652	227.1
[M+NH4]+	539.29762	222.8
[M+K]+	560.22696	214.1
[M+H-H2O]+	504.26106	209.9
[M+HCOO]-	566.26200	231.8
[M+CH3COO]-	580.27765	249.4
[M+Na-2H]-	542.23847	209.7
[M]+	521.26325	212.1
[M]-	521.26435	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.27108

220.1

[M+Na]+

544.25302

216.2

[M-H]-

520.25652

227.1

[M+NH4]+

539.29762

222.8

[M+K]+

560.22696

214.1

[M+H-H2O]+

504.26106

209.9

[M+HCOO]-

566.26200

231.8

[M+CH3COO]-

580.27765

249.4

[M+Na-2H]-

542.23847

209.7

[M]+

521.26325

212.1

[M]-

521.26435

212.1

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

Morphiceptin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe