CID 5311080

Endomorphin 1

Structural Information

Molecular Formula
C34H38N6O5
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N
InChI
InChI=1S/C34H38N6O5/c35-26(17-22-12-14-24(41)15-13-22)34(45)40-16-6-11-30(40)33(44)39-29(19-23-20-37-27-10-5-4-9-25(23)27)32(43)38-28(31(36)42)18-21-7-2-1-3-8-21/h1-5,7-10,12-15,20,26,28-30,37,41H,6,11,16-19,35H2,(H2,36,42)(H,38,43)(H,39,44)/t26-,28-,29-,30-/m0/s1
InChIKey
ZEXLJFNSKAHNFH-SYKYGTKKSA-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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

456
References

1273
Patents

610.29034 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.29762 233.6
[M+Na]+ 633.27956 228.8
[M-H]- 609.28306 240.8
[M+NH4]+ 628.32416 232.5
[M+K]+ 649.25350 226.5
[M+H-H2O]+ 593.28760 223.5
[M+HCOO]- 655.28854 245.7
[M+CH3COO]- 669.30419 267.5
[M+Na-2H]- 631.26501 226.9
[M]+ 610.28979 228.0
[M]- 610.29089 228.0
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