CID 6482416

L-alaninamide, n-(pyrazinylcarbonyl)-l-leucylisoleucyl-3-cyclohexyl-n1-[(1s)-1-ethyl-2,3-dioxo-3-[[2-oxo-2-[[(phenylmethyl)sulfonyl]amino]ethyl]amino]propyl]-

Structural Information

Molecular Formula
C40H58N8O9S
SMILES
CC[C@H](C)C(C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)C(=O)NCC(=O)NS(=O)(=O)CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)C3=NC=CN=C3
InChI
InChI=1S/C40H58N8O9S/c1-6-26(5)34(47-37(52)30(20-25(3)4)45-38(53)32-22-41-18-19-42-32)39(54)46-31(21-27-14-10-8-11-15-27)36(51)44-29(7-2)35(50)40(55)43-23-33(49)48-58(56,57)24-28-16-12-9-13-17-28/h9,12-13,16-19,22,25-27,29-31,34H,6-8,10-11,14-15,20-21,23-24H2,1-5H3,(H,43,55)(H,44,51)(H,45,53)(H,46,54)(H,47,52)(H,48,49)/t26-,29-,30-,31-,34?/m0/s1
InChIKey
QIECPRJVQVQENL-VOXHUILQSA-N
Compound name
N-[(2S)-1-[[(3S)-1-[[(2S)-1-[[(3S)-1-[[2-(benzylsulfonylamino)-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

826.4047 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.41198 272.1
[M+Na]+ 849.39392 273.1
[M-H]- 825.39742 274.8
[M+NH4]+ 844.43852 274.8
[M+K]+ 865.36786 262.8
[M+H-H2O]+ 809.40196 248.4
[M+HCOO]- 871.40290 275.3
[M+CH3COO]- 885.41855 311.9
[M+Na-2H]- 847.37937 303.8
[M]+ 826.40415 315.5
[M]- 826.40525 315.5
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

No patent data available for this compound.