CID 488042

Thiq-ala-achpa-leu-phe-nh2.hcl

Structural Information

Molecular Formula
C39H56N6O6
SMILES
C[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)O)NC(=O)C3CC4=CC=CC=C4CN3
InChI
InChI=1S/C39H56N6O6/c1-24(2)18-33(39(51)45-31(36(40)48)20-27-14-8-5-9-15-27)43-35(47)22-34(46)30(19-26-12-6-4-7-13-26)44-37(49)25(3)42-38(50)32-21-28-16-10-11-17-29(28)23-41-32/h5,8-11,14-17,24-26,30-34,41,46H,4,6-7,12-13,18-23H2,1-3H3,(H2,40,48)(H,42,50)(H,43,47)(H,44,49)(H,45,51)/t25-,30-,31-,32?,33-,34-/m0/s1
InChIKey
MCQMXEKTQQBMMD-NKFULUGESA-N
Compound name
N-[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.42615 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.43343 258.5
[M+Na]+ 727.41537 259.5
[M-H]- 703.41887 259.3
[M+NH4]+ 722.45997 260.9
[M+K]+ 743.38931 254.1
[M+H-H2O]+ 687.42341 235.2
[M+HCOO]- 749.42435 261.8
[M+CH3COO]- 763.44000 292.4
[M+Na-2H]- 725.40082 290.4
[M]+ 704.42560 297.0
[M]- 704.42670 297.0
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.