CID 13190525

Lhrh (1-5) (free acid)

Structural Information

Molecular Formula
C34H38N8O9
SMILES
C1CC(=O)N[C@@H]1C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)O
InChI
InChI=1S/C34H38N8O9/c43-16-28(33(49)41-27(34(50)51)11-18-5-7-21(44)8-6-18)42-31(47)25(12-19-14-36-23-4-2-1-3-22(19)23)39-32(48)26(13-20-15-35-17-37-20)40-30(46)24-9-10-29(45)38-24/h1-8,14-15,17,24-28,36,43-44H,9-13,16H2,(H,35,37)(H,38,45)(H,39,48)(H,40,46)(H,41,49)(H,42,47)(H,50,51)/t24-,25-,26-,27-,28-/m0/s1
InChIKey
VVBDLEHCIKUJSA-XLIKFSOKSA-N
Compound name
(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

43
Patents

702.2762 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.28348 253.3
[M+Na]+ 725.26542 261.6
[M+NH4]+ 720.31002 259.4
[M+K]+ 741.23936 255.3
[M-H]- 701.26892 253.8
[M+Na-2H]- 723.25087 262.8
[M]+ 702.27565 257.9
[M]- 702.27675 257.9
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