CID 119303

Morphiceptin

Structural Information

Molecular Formula
C28H35N5O5
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

compound 2d structure
4
Annotation Hits

145
References

517
Patents

521.2638 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.