CID 6482430

L-alaninamide, n-(pyrazinylcarbonyl)-l-leucylisoleucyl-n1-[(1s)-3-[[2-[[[3-(aminosulfonyl)-5-chlorophenyl]sulfonyl]amino]-2-oxoethyl]amino]-1-(2,2-difluoroethyl)-2,3-dioxopropyl]-3-cyclohexyl-

Structural Information

Molecular Formula
C39H54ClF2N9O11S2
SMILES
CC[C@H](C)C(C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NCC(=O)NS(=O)(=O)C2=CC(=CC(=C2)S(=O)(=O)N)Cl)NC(=O)[C@H](CC(C)C)NC(=O)C3=NC=CN=C3
InChI
InChI=1S/C39H54ClF2N9O11S2/c1-5-22(4)33(50-36(55)28(13-21(2)3)48-37(56)30-19-44-11-12-45-30)38(57)49-29(14-23-9-7-6-8-10-23)35(54)47-27(18-31(41)42)34(53)39(58)46-20-32(52)51-64(61,62)26-16-24(40)15-25(17-26)63(43,59)60/h11-12,15-17,19,21-23,27-29,31,33H,5-10,13-14,18,20H2,1-4H3,(H,46,58)(H,47,54)(H,48,56)(H,49,57)(H,50,55)(H,51,52)(H2,43,59,60)/t22-,27-,28-,29-,33?/m0/s1
InChIKey
UOFLMXPYMUBMRB-RJQJXEDHSA-N
Compound name
N-[(2S)-1-[[(3S)-1-[[(2S)-1-[[(3S)-1-[[2-[(3-chloro-5-sulfamoylphenyl)sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-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

961.3041 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 962.31138 268.6
[M+Na]+ 984.29332 270.9
[M-H]- 960.29682 273.8
[M+NH4]+ 979.33792 272.5
[M+K]+ 1000.2673 260.0
[M+H-H2O]+ 944.30136 246.9
[M+HCOO]- 1006.3023 273.0
[M+CH3COO]- 1020.3180 275.6
[M+Na-2H]- 982.27877 304.8
[M]+ 961.30355 314.8
[M]- 961.30465 314.8
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.