CID 469502

Chembl288085

Structural Information

Molecular Formula
C34H47N5O4
SMILES
C1CCC(CC1)CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CC2=CC=C(C=C2)C#CC3=CC=C(C=C3)CN
InChI
InChI=1S/C34H47N5O4/c35-20-5-4-8-30(33(42)37-21-19-25-6-2-1-3-7-25)39-34(43)31(24-40)38-32(41)22-28-15-11-26(12-16-28)9-10-27-13-17-29(23-36)18-14-27/h11-18,25,30-31,40H,1-8,19-24,35-36H2,(H,37,42)(H,38,41)(H,39,43)/t30-,31-/m0/s1
InChIKey
WPCZYFNLQQNTON-CONSDPRKSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[2-[4-[2-[4-(aminomethyl)phenyl]ethynyl]phenyl]acetyl]amino]-3-hydroxypropanoyl]amino]-N-(2-cyclohexylethyl)hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

589.3628 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.37008 250.9
[M+Na]+ 612.35202 247.0
[M-H]- 588.35552 251.1
[M+NH4]+ 607.39662 249.0
[M+K]+ 628.32596 240.7
[M+H-H2O]+ 572.36006 233.7
[M+HCOO]- 634.36100 258.6
[M+CH3COO]- 648.37665 268.0
[M+Na-2H]- 610.33747 241.0
[M]+ 589.36225 237.7
[M]- 589.36335 237.7
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.