CID 6482414

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

Structural Information

Molecular Formula
C34H51F3N8O9S
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(F)(F)F)NC(=O)[C@H](CC(C)C)NC(=O)C2=NC=CN=C2
InChI
InChI=1S/C34H51F3N8O9S/c1-6-20(5)27(44-30(49)23(15-19(3)4)42-31(50)25-17-38-13-14-39-25)32(51)43-24(16-21-11-9-8-10-12-21)29(48)41-22(7-2)28(47)33(52)40-18-26(46)45-55(53,54)34(35,36)37/h13-14,17,19-24,27H,6-12,15-16,18H2,1-5H3,(H,40,52)(H,41,48)(H,42,50)(H,43,51)(H,44,49)(H,45,46)/t20-,22-,23-,24-,27?/m0/s1
InChIKey
ABDGRKYGHUZPML-MVJLQHTOSA-N
Compound name
N-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-[[2-oxo-2-(trifluoromethylsulfonylamino)ethyl]amino]pentan-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

804.34515 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.35243 264.1
[M+Na]+ 827.33437 264.5
[M-H]- 803.33787 266.4
[M+NH4]+ 822.37897 266.4
[M+K]+ 843.30831 253.9
[M+H-H2O]+ 787.34241 241.7
[M+HCOO]- 849.34335 267.1
[M+CH3COO]- 863.35900 305.8
[M+Na-2H]- 825.31982 295.7
[M]+ 804.34460 303.1
[M]- 804.34570 303.1
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.