CID 5311081

Endomorphin 2

Structural Information

Molecular Formula
C32H37N5O5
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)N[C@@H](CC4=CC=CC=C4)C(=O)N
InChI
InChI=1S/C32H37N5O5/c33-25(18-23-13-15-24(38)16-14-23)32(42)37-17-7-12-28(37)31(41)36-27(20-22-10-5-2-6-11-22)30(40)35-26(29(34)39)19-21-8-3-1-4-9-21/h1-6,8-11,13-16,25-28,38H,7,12,17-20,33H2,(H2,34,39)(H,35,40)(H,36,41)/t25-,26-,27-,28-/m0/s1
InChIKey
XIJHWXXXIMEHKW-LJWNLINESA-N
Compound name
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

457
References

1388
Patents

571.2795 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.28678 232.0
[M+Na]+ 594.26872 226.4
[M-H]- 570.27222 239.1
[M+NH4]+ 589.31332 231.3
[M+K]+ 610.24266 224.4
[M+H-H2O]+ 554.27676 220.5
[M+HCOO]- 616.27770 245.5
[M+CH3COO]- 630.29335 262.6
[M+Na-2H]- 592.25417 224.3
[M]+ 571.27895 224.9
[M]- 571.28005 225.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe