CID 6482413

L-alaninamide, n-(pyrazinylcarbonyl)-l-leucylisoleucyl-3-cyclohexyl-n1-[(1s)-1-ethyl-3-[[2-[(methylsulfonyl)amino]-2-oxoethyl]amino]-2,3-dioxopropyl]-

Structural Information

Molecular Formula
C34H54N8O9S
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)C)NC(=O)[C@H](CC(C)C)NC(=O)C2=NC=CN=C2
InChI
InChI=1S/C34H54N8O9S/c1-7-21(5)28(41-31(46)24(16-20(3)4)39-32(47)26-18-35-14-15-36-26)33(48)40-25(17-22-12-10-9-11-13-22)30(45)38-23(8-2)29(44)34(49)37-19-27(43)42-52(6,50)51/h14-15,18,20-25,28H,7-13,16-17,19H2,1-6H3,(H,37,49)(H,38,45)(H,39,47)(H,40,48)(H,41,46)(H,42,43)/t21-,23-,24-,25-,28?/m0/s1
InChIKey
UYQNVIPXWDYRJM-PDASMXPESA-N
Compound name
N-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1-[[2-(methanesulfonamido)-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-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

750.3735 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.38078 257.5
[M+Na]+ 773.36272 257.3
[M-H]- 749.36622 259.2
[M+NH4]+ 768.40732 259.6
[M+K]+ 789.33666 247.9
[M+H-H2O]+ 733.37076 235.5
[M+HCOO]- 795.37170 260.5
[M+CH3COO]- 809.38735 300.0
[M+Na-2H]- 771.34817 289.1
[M]+ 750.37295 297.0
[M]- 750.37405 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

literature stripe

Patent stripe

No patent data available for this compound.