CID 6482415

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

Structural Information

Molecular Formula
C39H56N8O9S
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)C2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)C3=NC=CN=C3
InChI
InChI=1S/C39H56N8O9S/c1-6-25(5)33(46-36(51)29(20-24(3)4)44-37(52)31-22-40-18-19-41-31)38(53)45-30(21-26-14-10-8-11-15-26)35(50)43-28(7-2)34(49)39(54)42-23-32(48)47-57(55,56)27-16-12-9-13-17-27/h9,12-13,16-19,22,24-26,28-30,33H,6-8,10-11,14-15,20-21,23H2,1-5H3,(H,42,54)(H,43,50)(H,44,52)(H,45,53)(H,46,51)(H,47,48)/t25-,28-,29-,30-,33?/m0/s1
InChIKey
GHHOCKKJRMXKCY-XMCDEYJUSA-N
Compound name
N-[(2S)-1-[[(3S)-1-[[(2S)-1-[[(3S)-1-[[2-(benzenesulfonamido)-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

812.3891 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.39638 269.3
[M+Na]+ 835.37832 270.4
[M-H]- 811.38182 272.1
[M+NH4]+ 830.42292 272.1
[M+K]+ 851.35226 260.2
[M+H-H2O]+ 795.38636 245.7
[M+HCOO]- 857.38730 272.7
[M+CH3COO]- 871.40295 309.5
[M+Na-2H]- 833.36377 300.9
[M]+ 812.38855 312.8
[M]- 812.38965 312.8
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.