CID 6482432

L-alaninamide, n-(pyrazinylcarbonyl)-l-leucylisoleucyl-3-cyclohexyl-n1-[(1s)-1-(2,2-difluoroethyl)-2,3-dioxo-3-[[2-oxo-2-[[[5-[(1-oxohexyl)amino]-1,3,4-thiadiazol-2-yl]sulfonyl]amino]ethyl]amino]propyl]-

Structural Information

Molecular Formula
C41H61F2N11O10S2
SMILES
CCCCCC(=O)NC1=NN=C(S1)S(=O)(=O)NC(=O)CNC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@H](CC2CCCCC2)NC(=O)C([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)C3=NC=CN=C3
InChI
InChI=1S/C41H61F2N11O10S2/c1-6-8-10-15-31(55)50-40-52-53-41(65-40)66(63,64)54-32(56)22-46-39(62)34(57)26(20-30(42)43)47-35(58)28(19-25-13-11-9-12-14-25)49-38(61)33(24(5)7-2)51-36(59)27(18-23(3)4)48-37(60)29-21-44-16-17-45-29/h16-17,21,23-28,30,33H,6-15,18-20,22H2,1-5H3,(H,46,62)(H,47,58)(H,48,60)(H,49,61)(H,51,59)(H,54,56)(H,50,52,55)/t24-,26-,27-,28-,33?/m0/s1
InChIKey
MCKHLCBEWDSTMX-UOLLTRJHSA-N
Compound name
N-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-5,5-difluoro-1-[[2-[[5-(hexanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]-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

969.40125 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 970.40853 291.3
[M+Na]+ 992.39047 292.1
[M-H]- 968.39397 293.6
[M+NH4]+ 987.43507 293.8
[M+K]+ 1008.3644 282.9
[M+H-H2O]+ 952.39851 268.0
[M+HCOO]- 1014.3995 293.6
[M+CH3COO]- 1028.4151 295.6
[M+Na-2H]- 990.37592 318.4
[M]+ 969.40070 336.7
[M]- 969.40180 336.7
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.